lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=CC#N)c1ccc(C)cc1Cl
InChIKey: QIBPVNPRJKCOFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 191.66, ALogP 3.58, HBA 1, HBD 0, PSA 23.79, QED 0.62
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C6CC6)n5)cc4)c12)CCC3
InChIKey: APMVIPLOMDGFRV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 413.49, ALogP 3.2, HBA 7, HBD 2, PSA 103.65, QED 0.52
Compound (SMILES): CCCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccncc1
InChIKey: JIUFLMSAFMXEEC-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Displacement of [3H]-GNF-1331 from human PORCN after 3 hrs by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.55, ALogP 4.1, HBA 9, HBD 1, PSA 94.82, QED 0.41
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C/C(=O)c2ccc(OCCCN(CC)CC)cc2O)cc1
InChIKey: QIAWRNCGELMICX-QGOAFFKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 482.67, ALogP 5.51, HBA 6, HBD 1, PSA 62.24, QED 0.18
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: OHHFTDDNZMQYKA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 452.39, ALogP 3.11, HBA 5, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RLESAMWRBDGFIV-XMGUVYDLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 2836.38
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: YOLUYNYFTNDDTR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 587.5, ALogP 2.76, HBA 7, HBD 2, PSA 124.16, QED 0.34
Compound (SMILES): Cc1nnc(C[C@@H]2N=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1
InChIKey: FRDPNSFTJSRVSL-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of acetylated biotin-labelled RHGSGSK binding to N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.86, ALogP 4.06, HBA 7, HBD 0, PSA 81.99, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CN(C)CC3)CC1
InChIKey: GOOJKGGPSZAGPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.44, ALogP 1.09, HBA 6, HBD 1, PSA 64.7, QED 0.89
Compound (SMILES): CN(c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1)S(=O)(=O)c1ccccc1
InChIKey: VSCJNJXZOVCPQP-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.45, ALogP 1.94, HBA 5, HBD 1, PSA 93.51, QED 0.77
Compound (SMILES): Cc1cc(=O)[nH]c(-n2cc(C(=O)N3CCC(C(F)(F)F)CC3)c(C)n2)n1
InChIKey: CHEJMOJRCXKTCT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.35, ALogP 1.99, HBA 5, HBD 1, PSA 83.88, QED 0.88
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N4CCOCC4)CC3)ccc2n1
InChIKey: YJWXSDFOGANZBM-MISYRCLQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.62, ALogP 5.84, HBA 6, HBD 2, PSA 93.37, QED 0.39
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: RZBBQNAIKHGIFW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.55, ALogP 3.65, HBA 6, HBD 2, PSA 101.04, QED 0.5
Compound (SMILES): Cc1cc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c(C)o1
InChIKey: GFNFTWNWXADORF-DGHXPGOUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.5, ALogP 0.59, HBA 12, HBD 3, PSA 181.61, QED 0.45
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(=O)(=O)c1ccc(C)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: MJAJBVCIBXISQG-CYBMLNRPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 645.83, ALogP 3.17, HBA 6, HBD 4, PSA 150.7, QED 0.25
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)nc(N)[nH]c43)c2n1
InChIKey: OBVRMYNUIAANLG-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 689.43, ALogP -2.76, HBA 21, HBD 8, PSA 355.67, QED 0.1
Compound (SMILES): CCCn1cc(-c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5OC)c4c2)N(C)C3=O)cn1
InChIKey: UMMUTCRYZMTFHL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 106.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 511, ALogP 5.17, HBA 6, HBD 1, PSA 93.53, QED 0.37
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1
InChIKey: SDRBSSYOASHUNN-VAEVJGACSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 506.72, ALogP 3.77, HBA 6, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): COc1cccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)c1
InChIKey: FXEVUUDOPUGMEI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.41, ALogP 2.9, HBA 8, HBD 1, PSA 104.05, QED 0.51
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: AFALPKWBNPWPHK-HKBQPEDESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 749.73, ALogP 6.06, HBA 8, HBD 2, PSA 99.81, QED 0.13
Compound (SMILES): CC(C)(C)Nc1nc2scnn2c(=O)c1[N+](=O)[O-]
InChIKey: TXONRPWDTSLSOQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human serum assessed as decrease in p-nitroaniline formation using Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by incubation with substrate for 15 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.29, ALogP 1.27, HBA 8, HBD 1, PSA 102.43, QED 0.65
Compound (SMILES): C#CCN1CCC(CCc2ccc(C#N)cc2)CC1
InChIKey: CKIAAWBCTLWTQU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 21478.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 252.36, ALogP 2.84, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: KRFUPWONDXEJMB-AOYPEHQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 652.6, ALogP 5.59, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): O[C@@H]1CCOC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: UYHWDIBEHUGTPY-BPLDGKMQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 256.3, ALogP 1.85, HBA 4, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCOCC3)c2C(F)F)n1
InChIKey: RCDPNCSATCQVLP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.3, ALogP 0.67, HBA 6, HBD 1, PSA 93.11, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)C[C@@H](O)[C@@H]1[C@H](CO)C(=O)OC
InChIKey: KGJPWDRAZODSOK-XKSSXDPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 5 mins for 30 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 258.27, ALogP -0.36, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(CCOC)c(=O)n2CCC(F)(F)F
InChIKey: YFADZLOBWBWUMO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 435.47, ALogP 2.61, HBA 7, HBD 0, PSA 73.54, QED 0.64
Compound (SMILES): O=C(O)c1cccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c1
InChIKey: PRTDWERXXPVSPD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 358.37, ALogP 2.25, HBA 4, HBD 1, PSA 70.08, QED 0.89
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1Cl
InChIKey: BAWGXTCIJMOEGF-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.83, ALogP 2.99, HBA 4, HBD 2, PSA 103.36, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BZPVGXMFDAWMOB-VRLJZVFLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1889.13
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cccnn3)n(CCCCNC(=O)OC(C)(C)C)c12
InChIKey: OYSGYCFJVIDRNS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 483.53, ALogP 2.49, HBA 9, HBD 3, PSA 163.35, QED 0.39
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)cc3n2)cc1Cl
InChIKey: KJLJDSHBXJRADR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.98, ALogP 3.4, HBA 7, HBD 1, PSA 54.27, QED 0.54
Compound (SMILES): COC(C)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: XDSSXYGDQYHGBX-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 468.58, ALogP 4.64, HBA 7, HBD 2, PSA 96.69, QED 0.5
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]7NS(=O)(=O)[O-])[C@H](O)[C@H]6O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KQKWPHAXZVEWEU-JHYMCAAISA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 41680 nM (pChEMBL 4.380000114440918)
Descriptors: MW 2288.87
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3cc4ccccc4n3CC(=O)O)ncc2CC2CCCCC2)c(OC)c1
InChIKey: XKWLNLZSZIAFJP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]bolton hunter-CCK-8S from recombinant human CCK1 receptor expressed in stable CHO cells measured after 1 to 2 hrs by microscintillation counting method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 528.61, ALogP 5.58, HBA 7, HBD 2, PSA 115.57, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C
InChIKey: CTQQKICGMSZCJL-AWEZNQCLSA-N
Target: Kinesin-like protein KIF15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS87
Assay: Inhibition of recombinant His6-tagged Kif15 (N700 residues) (unknown origin) expressed in HeLa cells assessed as reduction in Alexa-594 labelled microtubule gliding measured every 2 secs for 20 secs by epifluorescence microscopic analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.49, ALogP 2.47, HBA 8, HBD 2, PSA 123.15, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)c1
InChIKey: UGOPOWWFKPDZBW-HSZRJFAPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 4.1, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-n3cc(COc4cccc(F)c4)nn3)cc2)cc1
InChIKey: BIKSUXHSIWAHJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 6.64, HBA 7, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): NCCCCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1cccc2ccccc12
InChIKey: GOKMHJGKHQDBIM-PLACYPQZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 358.48, ALogP 1.63, HBA 5, HBD 4, PSA 89.95, QED 0.56
Compound (SMILES): COc1ccc(CCN(C(=O)OC2CCCN(C)C2)c2ccccc2)cc1
InChIKey: BHZGFEFKRNVCQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.48, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: XKWRCIFNOMMIOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 27.92 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.56, ALogP 4.38, HBA 8, HBD 3, PSA 111.72, QED 0.35
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: BDXBDXZHMOFNOY-INIZCTEOSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(C)c(Br)c3)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: CIGDLWJIFWLWPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 407.47 nM (pChEMBL 6.389999866485596)
Descriptors: MW 601.42, ALogP 3.16, HBA 12, HBD 2, PSA 168.45, QED 0.13
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Oc4nccs4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UKKJAJVPOJJKPA-SAABIXHNSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.64, ALogP 5.62, HBA 10, HBD 3, PSA 115.8, QED 0.31
Compound (SMILES): C/C1=C\C[C@H](O)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)C2CC1
InChIKey: LAOQYXNUSDEVJK-NGBOBVBESA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of 3 uM strychnine-induced intracellular calcium level 100 uM by FLIPR assay
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 252.35, ALogP 2.68, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PLOQCPGEMKIJBX-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: scintillation proximity assay (SPA): Test A1 and A2: In order to identify binding to the human MR LBD a scintillation proximity assay (SPA) was adapted to the 384-well format. The MR-LBD (amino acids T729-K985) was expressed as N-terminal fusion with maltose binding protein in Hi5 insect cells by co-infection with recombinant MBP-MR LBD and P23 baculoviruses and crude protein lysate was used in the assay. Tritiated aldosterone is used as the ligand to generate the scintillation signal when brought into proximity of the scintillation (SPA) bead by binding to the MR LBD and test compound affinity (in IC50 values) is defined as the concentration to decrease tritiated aldosterone binding to the MR LBD by 50%.Briefly, in Test A1 the assay was run in 384 well format in 10 mM Tris-HCl, pH 7.5, 0.5 mM EDTA 20 mM NaMoO4, 0.1 mM DTT and 10% glycerol at rt. Compounds were tested in a 7 (Test A1) or 10 (Test A2) concentration response curve ranging from 10 nM to 10 μM (Test A1) or 1 nM to 37 μM (Test A2). Compounds were spotted at the bottom of a well of a 384-well PE Opti-Plate to yield final DMSO concentrations in the assay of 2%. Pre-made MBP-MR/P23 lysate: 3H-aldosterone mix (final assay concentration 7 μg/mL MBP-MR LBD/P23 lysate; 5 nM aldosterone) was added onto the top of the spotted compound and preincubated for 1 h at RT. After 1 h an equal volume anti-rabbit SPA beads (Test A1) or Imaging beads (Test A2) coupled with rabbit anti-MBP were added to the assay mixture and incubated for 3 hrs (Test A1) or >8 h (Test A2) at rt. The inhibition of the scintillation signal by displacement of the bound 3H-aldosterone by test compounds is measured by scintillation counting using a Microbeta Trilux (Wallac) (Test A1) or a by CCD camera detection using a LEADseeker (PerkinElmer) (Test A2).
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): N#CCc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)s1
InChIKey: RVTZOVVSERAUNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 361.43, ALogP 2.81, HBA 6, HBD 2, PSA 104.69, QED 0.75
Compound (SMILES): Cc1c(C(=O)N(C)Cc2nnc(-c3ccc(Cl)cc3)o2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: QQWNCFBMTFBXAT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.9, ALogP 2.73, HBA 8, HBD 1, PSA 122.8, QED 0.48
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cncnc2)ccc1C(=O)O
InChIKey: NQCCOMIGVXEJCC-LSHDLFTRSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 363.38, ALogP 2.35, HBA 6, HBD 2, PSA 109.47, QED 0.53
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCN(C)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: IJHWQGAWCBWPSG-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 549.65, ALogP 3.53, HBA 8, HBD 1, PSA 117.86, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)cc1
InChIKey: IUUMSJWGAIEPBB-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.89, ALogP 6.04, HBA 4, HBD 2, PSA 90.19, QED 0.41
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN(C)C)C2CCCN(S(C)(=O)=O)C2)n1
InChIKey: FBSSQDSKJUFWBE-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 623.73, ALogP 2.18, HBA 12, HBD 0, PSA 122.05, QED 0.31
Compound (SMILES): COc1ccc(-c2c(OCC(=O)Nc3cccc4ccccc34)oc3ccccc3c2=O)cc1OC
InChIKey: XHPZUDHNRXYEOQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.5, ALogP 5.65, HBA 6, HBD 1, PSA 87, QED 0.32
Compound (SMILES): N#C/C(=C\C=C\c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIKey: UURWETMCUDXPLA-AQHRCUNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 332.36, ALogP 3.19, HBA 4, HBD 1, PSA 71.35, QED 0.52
Compound (SMILES): COC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIKey: SBNPTOQDKINYCA-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 314.37, ALogP 3.24, HBA 6, HBD 1, PSA 74.44, QED 0.75
Compound (SMILES): Cc1cccc2c1C(=O)[C@H]1[C@@H](CC[N@@+]3([O-])CCC[C@@H]13)O2
InChIKey: LFOPKUNXBOAHAB-IYDIDCQVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 273.33, ALogP 2.44, HBA 3, HBD 0, PSA 49.36, QED 0.54
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2NCc2ccccc2)C1
InChIKey: YRUYMMWXYZARMX-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 325.46, ALogP 2.24, HBA 4, HBD 3, PSA 47.53, QED 0.73
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(C(F)(F)F)c4)ccc3s1)CCNC2
InChIKey: OODYYZHRBRCUHG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 561.66, ALogP 5.32, HBA 8, HBD 3, PSA 88.17, QED 0.24
Compound (SMILES): CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: MYIMMYVQRNPKJX-ZGNCYSQOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.82, ALogP 7.05, HBA 4, HBD 3, PSA 100.56, QED 0.12
Compound (SMILES): COc1c(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc(Cl)c2[nH]c([Si](C)(C)C)cc12
InChIKey: MPSZYPNQOASYLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 483.13
Compound (SMILES): O=C(CCCOc1cccc(C(F)(F)F)c1)Nc1ncc(C(F)(F)F)s1
InChIKey: ZSSUZJKCBCTPDJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.33, ALogP 4.98, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: CIGGJCXXKHDLMB-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 500.42, ALogP 5.07, HBA 6, HBD 1, PSA 63.69, QED 0.48
Compound (SMILES): Cc1ccc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](=O)[O-])cc1
InChIKey: SZUCMFOFSRCRFD-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.38, ALogP 4.23, HBA 6, HBD 1, PSA 106.74, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C3CNC(C(C)C)=N3)c3ccccc32)cc1
InChIKey: HANTUIHIMWKZHG-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 381.5, ALogP 3.89, HBA 5, HBD 1, PSA 63.46, QED 0.75
Compound (SMILES): Cc1cnc(Cn2cc(-c3onc(-c4ccccc4)c3-c3ccc(S(N)(=O)=O)cc3)nn2)c(C)c1[18F]
InChIKey: SHJNUGUJSPNKHU-KPVNRNJOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to human COX2
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 504.55, ALogP 4.11, HBA 8, HBD 1, PSA 129.79, QED 0.37
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)cnc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: JNDCKUUUOCECMW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 589.62, ALogP 2.38, HBA 9, HBD 1, PSA 123.07, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)C2(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GLWXQPQZCVQTEJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.38, ALogP 2.32, HBA 6, HBD 1, PSA 88.29, QED 0.71
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(N[C@H]1CC[C@H](O)CC1)C(C3)C2
InChIKey: ZSRMISLFIAYLCO-SCOAHYCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 570.66, ALogP 5.36, HBA 8, HBD 4, PSA 115.12, QED 0.32
Compound (SMILES): FC(F)(F)c1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1
InChIKey: SUYVFHMVHSENBW-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 2, PSA 53.08, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: OSXUWZRUCZLQBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Inhibition of Flag-tagged TRPM4 (unknown origin) expressed in HEK293 cells assessed as reduction in intracellular Na+ influx after 45 mins by ANG2 dye-based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.22, ALogP 4.41, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCCc1ccccc1)NC1CCC1
InChIKey: UOKRJXVTLJCSOQ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of N-terminal biotinylated-BRC4 from recombinant human Rad51 expressed in Escherichia coli by ELISA
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 493.66, ALogP 4.1, HBA 8, HBD 1, PSA 81.81, QED 0.34
Compound (SMILES): CCc1nsc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: OGQLOPNVWJALNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.37, ALogP 3.87, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: WXXSWZUCVSZVCD-AWCRTANDSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of recombinant porcine calpain 2 protease using BODIPY-FL casein as substrate measured at 30 secs time interval for 30 mins by fluorescence-based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4cccs4)n2)C3)n(C)c1=O
InChIKey: YQRZRTIMIDGUQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.52, ALogP 1.63, HBA 10, HBD 0, PSA 77.95, QED 0.51
Compound (SMILES): NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: ZVRCAENILXQOPR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 358.49, ALogP 2.96, HBA 6, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: QVJYNGNHBJDXQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 427.57, ALogP 3.21, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: CNZBEMAMJJVIBN-SSUZURRFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 775.65, ALogP -0.72, HBA 7, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)cn2)cc1)NO
InChIKey: JXCWYACGTXCGDU-BJMVGYQFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479.9, ALogP 4.52, HBA 8, HBD 4, PSA 116.99, QED 0.17
Compound (SMILES): CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1=O
InChIKey: NFUIDXLHPAFILB-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.49, ALogP 2.45, HBA 6, HBD 1, PSA 87.79, QED 0.62
Compound (SMILES): CCCSc1nc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)n2n1
InChIKey: BQOKVMHCCMXDMQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 28430 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.55, ALogP 3.43, HBA 8, HBD 1, PSA 61.59, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nccc3c(C#Cc4nn(C(C)C)c5ncnc(N)c45)cccc23)cc1C(F)(F)F
InChIKey: VWBRDNZUYGMOLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 501.52, ALogP 6.01, HBA 7, HBD 2, PSA 94.54, QED 0.29
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KLOUNKLTPGQWER-WLOLSGMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.66, ALogP 5.25, HBA 4, HBD 4, PSA 95.83, QED 0.22
Compound (SMILES): C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12
InChIKey: UALACOPEMJMVGN-VAQYAFAPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.47, ALogP 4.09, HBA 5, HBD 0, PSA 75.75, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26