lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)C2CC2)C1
InChIKey: MTOTZFYSBUUQKR-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.42, ALogP 1.75, HBA 5, HBD 1, PSA 78.95, QED 0.91
Compound (SMILES): COc1cccc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MEBYQSQVUFJEAC-MJFMRVSTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 552.63, ALogP -0.73, HBA 9, HBD 7, PSA 192.47, QED 0.16
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4F)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: LYGFIBVCLNVGKS-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.55, ALogP 3.85, HBA 6, HBD 1, PSA 87.12, QED 0.42
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat strriatum after 15 mins by liquid scintillation counting method
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Fc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1Oc1ccnc(C2CC2)c1
InChIKey: LIULOGPHLPGDQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.9, ALogP 6.21, HBA 5, HBD 0, PSA 52.31, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: CFTRCVFMLBQRPB-VLAIWFLJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1866.25
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(Nc3ccccn3)C2)[nH]n1
InChIKey: BNBACRJYRCHOJC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.38, ALogP 2.25, HBA 4, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): CC1(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: WDZMYKJOFRYQQR-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 581.56, ALogP 3.58, HBA 9, HBD 2, PSA 136.97, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: LCVYNWZQBNJTKF-MDUNCXBVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1027.37
Compound (SMILES): COCCNC(=O)c1ccc2c(-c3ccc(C#N)cc3)n[nH]c2c1
InChIKey: FGQHVSVCWJXATK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 320.35, ALogP 2.48, HBA 4, HBD 2, PSA 90.8, QED 0.71
Compound (SMILES): O=C1C[C@H](c2c[nH]c3cc(Cl)c(F)cc23)C(=O)N1
InChIKey: HXMKSWGNEVHRHC-ZCFIWIBFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic Activity Assay: The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the compounds of the present invention at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid.To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the compounds of the present invention. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 266.66, ALogP 2.09, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: QSCIVQXTIKMWFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.5, ALogP 2.39, HBA 6, HBD 3, PSA 163.94, QED 0.44
Compound (SMILES): CN1c2ccccc2C(n2cnc([N+](=O)[O-])n2)c2ccccc21
InChIKey: BXCCXTDSMCMRCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 307.31, ALogP 2.91, HBA 6, HBD 0, PSA 77.09, QED 0.54
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1
InChIKey: NPPPTMLOQIOPSM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1ccccc1
InChIKey: CEDLTEINBRKAJS-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP production by [3H]cAMP competition binding based scintillation counting method
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.45, ALogP 5.32, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Clc1cnccc1-c1c[nH]c2cnccc12
InChIKey: FAGCWSSKPXDDJP-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus infected primary human skeletal muscle myoblasts after 3 hrs by DAPI staining based assay
Measurement: EC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): C=CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21
InChIKey: WREQDJMVHYGUGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 99.57 nM (pChEMBL 7)
Descriptors: MW 343.43, ALogP 1.96, HBA 5, HBD 1, PSA 73.1, QED 0.84
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIKey: FFEKCOLWYTZFSP-RBISFHTESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 444.58, ALogP 5.94, HBA 4, HBD 1, PSA 62.66, QED 0.49
Compound (SMILES): Nc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2cccc(-c3ccccc3)c2)nn1-c1nc(C(=O)O)cs1
InChIKey: UZAODBKXRMVTKP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.62, ALogP 4.18, HBA 8, HBD 3, PSA 154.19, QED 0.28
Compound (SMILES): C#CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: SCUZHSPGCIXUKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.4, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCCCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: NHKUSBLUOAHALK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 505.69, ALogP 6.22, HBA 7, HBD 3, PSA 98.83, QED 0.33
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: OEOARPDKGPPHKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.57, ALogP 4.46, HBA 3, HBD 2, PSA 65.2, QED 0.51
Compound (SMILES): NCc1c(-c2ccccc2)c(C(=O)O)c2ccccn12
InChIKey: VMUJASMKVZSIID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 preincubated for 5 mins followed by arachidonic acid substrate addition by colorimetric enzyme immunoassay
Measurement: IC50 = 14910 nM (pChEMBL 4.829999923706055)
Descriptors: MW 266.3, ALogP 2.76, HBA 3, HBD 2, PSA 67.73, QED 0.77
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3ccccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: FGPFAMGSKPYXBQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.54, ALogP 6.23, HBA 6, HBD 0, PSA 39.52, QED 0.29
Compound (SMILES): O=C(Cn1c(-c2cccnc2)cc2ccccc21)NCc1ccccn1
InChIKey: AJJJGWBGCBQBHY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)C(C)C
InChIKey: FGZMXSWADGTKRR-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1013.34
Compound (SMILES): NCc1cccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1
InChIKey: MUQGXMRSNYTSLA-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): Cc1ccnc([C@@H](C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)c1.NC(CO)(CO)CO
InChIKey: MGOBVGNABCEZFE-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.8, ALogP 3.57, HBA 6, HBD 1, PSA 94.56, QED 0.71
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(C)C)cc2F)c(C)n1
InChIKey: VZKZTIZJJDKWCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.53, ALogP 6.42, HBA 5, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): CCN1c2cc(S(=O)(=O)O)ccc2/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C1(C)CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21)C(=O)O
InChIKey: MTDHUZHEHPUPJT-AMAAKMFZSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 2019.41
Compound (SMILES): CSc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1
InChIKey: QWCBDDMORRCKOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.28, ALogP 3.09, HBA 5, HBD 2, PSA 72.94, QED 0.83
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)ccc1F
InChIKey: QRDWMRGLTWHRJP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 478.57, ALogP 5.88, HBA 6, HBD 0, PSA 52.83, QED 0.32
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: DDUJSLXJKGYGCG-OQDYUIEKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER (unknown origin) expressed in UAS-bla GripTite 293 cells by Select screen competitive binding assay
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 552.69, ALogP 4.11, HBA 6, HBD 2, PSA 127, QED 0.55
Compound (SMILES): O=C(NCCc1c[nH]cn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: YRXSFTWVLJOCAJ-PXNSSMCTSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.51, ALogP 3.02, HBA 6, HBD 3, PSA 97.5, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK1/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK1/Cyclin E using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1CC2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: OTQUQELEODAVON-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 390.44, ALogP 2.77, HBA 4, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): CCc1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncnc2s1
InChIKey: VUVZPZAXDNURQR-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 463.57, ALogP 3.8, HBA 8, HBD 3, PSA 108.06, QED 0.38
Compound (SMILES): Cn1nnc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ncn2c1=O
InChIKey: NXUMKDNIMSUOBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 377.39, ALogP -1.56, HBA 9, HBD 2, PSA 154.34, QED 0.54
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: CFMSSBPIIYAKIY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 544.46, ALogP 7.02, HBA 7, HBD 1, PSA 88.69, QED 0.27
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: MNOHNXIZEYVUIN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 586.81, ALogP 3.23, HBA 7, HBD 6, PSA 200.95, QED 0.18
Compound (SMILES): Cc1cccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIKey: INFRTEDKLIQGEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.49, ALogP 2.81, HBA 7, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl
InChIKey: BNPXLHOIICOUNR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 660.6, ALogP 7.74, HBA 7, HBD 1, PSA 102.48, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIKey: DWSPVJWMVBWDOF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 474.97, ALogP 4.4, HBA 7, HBD 0, PSA 87.49, QED 0.55
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3C)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: GSQGOUWOHGQEKS-QPPBQGQZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in LTA-stimulated IL6 production pretreated for 30 mins followed by LTA stimulation after 5 hrs by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.52, ALogP 2.21, HBA 7, HBD 5, PSA 126.82, QED 0.35
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
InChIKey: CKPDPPZRMSOYJQ-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 459.3, ALogP 5.52, HBA 5, HBD 2, PSA 62.45, QED 0.54
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RUDKTTVMPVEEGS-BJMVGYQFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 327.37, ALogP 1.86, HBA 4, HBD 2, PSA 113.05, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
InChIKey: NRGUFSUZRVPWQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 2.51, HBA 5, HBD 4, PSA 104.03, QED 0.53
Compound (SMILES): OC[C@H](Nc1cnc(-c2cc(Cl)ccc2O)c(-c2ccc3[nH]ccc3c2)c1)c1ccccc1
InChIKey: DOJMMERTORDDRM-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.95, ALogP 6.4, HBA 4, HBD 4, PSA 81.17, QED 0.24
Compound (SMILES): CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIKey: KDSKWYPIXDDXEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 489.98, ALogP 4.37, HBA 7, HBD 1, PSA 99.52, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OBCZAOGMEUMIQZ-OXENOOMASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 2518.98
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: GZSNGNPLURZQGM-CJLVFECKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of 5'-biotin labeled duplex forked-DNA binding to BLM (unknown origin) assessed as increase in unbound DNA levels after 1 hr by ELISA
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.61, ALogP 5.75, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(CC(N)=O)nc34)c(C)cn2)c1
InChIKey: XVQAQEFIHMZUMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.42, ALogP 3.48, HBA 6, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)c1C
InChIKey: RHNIXDLVJSTVQS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 446.56, ALogP 4.64, HBA 7, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): N#C[Se]Cc1cccc(C[Se]C#N)c1
InChIKey: RCCGBCGNACEUJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.11
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)nn3c2)cc1
InChIKey: ZJTPBBJGTXYTGN-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human PK-tagged GPR40 expressed in HEK293 cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 575.69, ALogP 4.99, HBA 8, HBD 1, PSA 120.09, QED 0.19
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccc(Cl)cc21
InChIKey: MOMNNNKTYVBAPP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 310.69, ALogP 3.53, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): CN1c2ccccc2C(n2cncn2)c2ccccc21
InChIKey: HAFYMZVHLNXUIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 262.32, ALogP 3, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)C(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: WHUBJUBXRGBARJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): O=C(NCC1CCCN(Cc2ccccc2)C1)c1ccc2ccccc2c1
InChIKey: GWHUPERVLFNZSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 358.49, ALogP 4.48, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC1C=C(c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: VQMYUUNTQAABFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 651.83, ALogP 4.84, HBA 9, HBD 2, PSA 98.24, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)n2cnc3ccccc32)cc1
InChIKey: SHNPPRYEYYZNRR-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of acid ceramidase in human A375 cells using fluorogenic substrate Rbm-14-12 preincubated for 2 hrs followed by substrate addition measured after 3 hrs by fluorogenic assay
Measurement: IC50 = 505.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.32, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(C)N(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: UFVQMJNACIVNSS-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 362.91, ALogP 2.96, HBA 5, HBD 2, PSA 74.07, QED 0.83
Compound (SMILES): COc1cc(/C=C(\C(C)=O)C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: GNFAHFJPJFEMRR-CJLVFECKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 473.57, ALogP 4.42, HBA 6, HBD 3, PSA 100.55, QED 0.18
Compound (SMILES): Cc1c(CCN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: HNPLPVLVYXNSCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.51, ALogP 1.82, HBA 7, HBD 0, PSA 84.74, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(-c2cncc(F)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: QAJYZVCUZHBDBT-AFMDSPMNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.51, ALogP 5.46, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): NC(c1csc([N+](=O)[O-])c1)P(=O)(O)CC[C@H](N)C(=O)O
InChIKey: HWKCLORKWKMUIF-UUEFVBAFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.27, ALogP 0.69, HBA 7, HBD 4, PSA 169.78, QED 0.32
Compound (SMILES): CCOc1ccc(Br)c2c1B(O)O[C@@H]2CN
InChIKey: SRLJPXAJFYRCBS-MRVPVSSYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human N-terminal 6His-tagged cytoplasmic LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 285.93
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): CCOc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: FNINLBQTWPWAGR-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 341.41, ALogP 4.32, HBA 4, HBD 1, PSA 59, QED 0.81
Compound (SMILES): c1csc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1
InChIKey: DKNLZLLDBFTQIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 282.33, ALogP 3.27, HBA 5, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(Br)ccc3c2=O)c1
InChIKey: UEQQBRZTULTLEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): Cc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)sn1
InChIKey: AVNUHUISPNHKBL-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 441.55, ALogP 2.98, HBA 7, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: UQFOFVAWUNYLAO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 295.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 541.82, ALogP 6.7, HBA 5, HBD 2, PSA 66.73, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nncs2)=NC1c1ccc(F)cc1Br
InChIKey: OFJCXECLYDYVHU-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 510.39, ALogP 2.68, HBA 9, HBD 1, PSA 88.94, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nccc2-c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1
InChIKey: YEOOLIYKRBVUQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.71, ALogP 4.85, HBA 10, HBD 1, PSA 109.14, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(F)ccc3c2=O)c1
InChIKey: RGEKCZDYWMGORO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(=O)N1CC(n2cc(C3CC3)c3c2C(c2ccc(Cl)cc2)N(c2cc(C)c4nnn(C)c4n2)C3=O)C1
InChIKey: NBJPFMDWXKYTQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: TR-FRET In-Vitro Binding Assay: All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 μL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 μL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30° C. for 35 minutes. Subsequently 4.5 μL per well detection mix (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 3 nM Eu-labeled anti-His6 antibody, 21 nM streptavidin-allophycocyanin) were added. After 35 minutes incubation at 30° C., plates were measured in a Perkin Elmer EnVision multilabel reader. Concentrations causing 50% inhibition (1050 values) were determined from percent inhibition values at different compound concentrations by non-linear regression analysis.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516.01, ALogP 4.16, HBA 7, HBD 0, PSA 89.15, QED 0.41
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccccc3-c3ccccc3)c(N)c2c1C
InChIKey: FZKREJMXGAEATE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 4.49, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1
InChIKey: XDFKWGIBQMHSOH-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of S110B binding to human RAGE domain V expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.86, ALogP 5.32, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)cc1
InChIKey: NNIOYGYUKRTEHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 579.66, ALogP 4.54, HBA 8, HBD 2, PSA 136.56, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: KOVUQUXRMIAWMX-WNJJXGMVSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed insect sf9 cells by radiometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 746.64, ALogP 5.31, HBA 9, HBD 0, PSA 129.39, QED 0.13
Compound (SMILES): O=C(OCCF)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: YBQFMGUWXJJOBE-OWOJBTEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortex membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 446.93, ALogP 5.45, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: SQGHWOMLSGMJQF-KNQAVFIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in LTA-stimulated IL6 production pretreated for 30 mins followed by LTA stimulation after 5 hrs by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.54, ALogP 3.3, HBA 8, HBD 5, PSA 119.4, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: WKDIVCXCWMVLPY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.33, ALogP 4.51, HBA 4, HBD 2, PSA 92.05, QED 0.43
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(C)C(=O)C4)c3)c2c1
InChIKey: VOBPFWQIRFFCBS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells after 90 mins by Western blot analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.44, ALogP 2.69, HBA 5, HBD 1, PSA 74.35, QED 0.77
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Br)cc21
InChIKey: JJGHZALDUUMGCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.27, ALogP 3.59, HBA 5, HBD 0, PSA 64.31, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3cccnc3n2)c1
InChIKey: ZVTYUYAROCTTLR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.37, ALogP 4.35, HBA 7, HBD 1, PSA 103.07, QED 0.41