lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc(C(F)(F)F)c2)cc1.[I-]
InChIKey: ZYNWRTMLBHNZQH-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.49, ALogP 6.13, HBA 1, HBD 0, PSA 9.23, QED 0.37
Compound (SMILES): OCc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: SXKCOFMVBVDURQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 224.26, ALogP 2.72, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): CC(C)OC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: BVSSARGCLOFHLD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 495.01, ALogP 3.18, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-ICUGJSFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 524.41
Compound (SMILES): C=CC(=O)N1CCCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: AGVAQCYXOFSNBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 2, PSA 98.74, QED 0.38
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: AFMDWCUFHCSFCR-NSHDSACASA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccn2c(-c3cc(NCc4ccc(-c5ccccc5)cc4)ncn3)cnc2c1
InChIKey: KDKIPGJJMVHHJC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 407.48, ALogP 5.08, HBA 6, HBD 1, PSA 64.34, QED 0.43
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)NCCN(C)C)ccc4OC)cc32)c1
InChIKey: LBRFHSUITQXHSN-GHRIWEEISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 634.8, ALogP 4.27, HBA 7, HBD 2, PSA 117.28, QED 0.27
Compound (SMILES): COCCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S
InChIKey: INDCUNOGADMOSA-KHPPLWFESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in caspase 1 level
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.4, ALogP 1.86, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc3[nH]ccc3cc2Cl)C1
InChIKey: NSUUNGNNJGLAFM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 LBD (unknown origin) assessed as dissociation constant by Isothermal titration calorimetry
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.86, ALogP 3.67, HBA 2, HBD 2, PSA 48.13, QED 0.85
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccc(F)c(F)c4)n3)cc21
InChIKey: CJQXPUNNGAEYQN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.47, ALogP 3.67, HBA 9, HBD 4, PSA 138.09, QED 0.3
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4cc(F)c(CO)c(F)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: KAEBYXCTZLFTAA-SFHVURJKSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 520.58, ALogP 6.75, HBA 5, HBD 2, PSA 84.58, QED 0.26
Compound (SMILES): O=C(OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VBDBDZHLJKDSSB-UFRUDBOASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 569.61, ALogP 5.86, HBA 8, HBD 0, PSA 106.36, QED 0.11
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)CCc2cc(O)ccc21
InChIKey: WVRBPELSAWVWTL-UKTHLTGXSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 289.33, ALogP 4.09, HBA 2, HBD 2, PSA 53.09, QED 0.66
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1(N2CCCC2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ACMXMPXDVGKDBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): CC(O)CN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: NCJDLEZLPAYWRI-RSNJQQITSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 514.59, ALogP -0.66, HBA 12, HBD 4, PSA 168.02, QED 0.33
Compound (SMILES): C[C@@]12C[C@@]3(O)O[C@H](O1)[C@@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](COS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: GWADTSPXFRXHLU-KWLUBBKXSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) using CRRREEEEESAAA as substrate measured for 120 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 236.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 620.63, ALogP 0.06, HBA 13, HBD 4, PSA 187.51, QED 0.22
Compound (SMILES): O=C(O)c1ccccc1OCCc1cn(-c2cccc(-c3ccccc3)c2)c2ccc(-c3ccc(F)cc3)cc12
InChIKey: WFDRQQOWEKZEHQ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin)
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 527.6, ALogP 8.42, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): Cn1cc(CCNc2ccc([N+](=O)[O-])cc2C(=O)O)c2ccc(Br)cc21
InChIKey: HWSNASOWCNIMEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.25, ALogP 4.2, HBA 5, HBD 2, PSA 97.4, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: HCDSOJROXGJTKI-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 545.32, ALogP 6.28, HBA 5, HBD 2, PSA 97.49, QED 0.3
Compound (SMILES): COCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cn1
InChIKey: MDRFUQSZEQUSKS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 534.64, ALogP 3.52, HBA 9, HBD 1, PSA 119.31, QED 0.35
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccc(Cl)cc1
InChIKey: RAEYQMAKAULKLV-ZDUSSCGKSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.77, ALogP 1.29, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: NEOWPVDZQZTXLM-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 559.53, ALogP 2.26, HBA 12, HBD 3, PSA 144.23, QED 0.28
Compound (SMILES): CO[C@H]1CNC[C@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)c2ncccc2Cl)C1
InChIKey: HURPFMKZPBGCQV-QZTJIDSGSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.93, ALogP 2.89, HBA 8, HBD 1, PSA 98.06, QED 0.49
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DNQFYDFLXGMRRF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 535.69, ALogP 5.73, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cc(-c2nnn[nH]2)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: DTXPXQSYIRLZJP-NRFANRHFSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 562.47, ALogP 5.13, HBA 5, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: FPJWEGAZJREYOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.53, ALogP 5.06, HBA 5, HBD 2, PSA 72.73, QED 0.42
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: MRIHJRDMWTWBBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2427.5 nM (pChEMBL 5.619999885559082)
Descriptors: MW 856.94, ALogP 2.28, HBA 16, HBD 5, PSA 229.02, QED 0.06
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3ccccc3)cc2)nc2sccn12
InChIKey: ZAFBCDSUOXNPIZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 347.49, ALogP 5.94, HBA 4, HBD 1, PSA 29.33, QED 0.5
Compound (SMILES): CCOP(=O)(OCC)C(NCc1cccs1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: YCVKLCITAUMFGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516, ALogP 7.31, HBA 7, HBD 1, PSA 65.38, QED 0.21
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cc2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: VIHWUUGYJFDOHC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.45, ALogP 2.66, HBA 10, HBD 3, PSA 131.77, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(C#N)cc3cccnc23)cn1
InChIKey: JXPQAZJMCCPVQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.54, ALogP 4.07, HBA 7, HBD 2, PSA 106.83, QED 0.5
Compound (SMILES): COc1nnc(NC(=O)c2cc(CC#N)ncc2-c2cc(Cl)ncc2OC)s1
InChIKey: SWSSWCZGVKCDGX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 416.85, ALogP 2.98, HBA 9, HBD 1, PSA 122.91, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: MDJSGHFUGICGQH-UXIVZTDFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1493.89
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3cccc(F)c3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: CSGZPLRXHQAFOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10083 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): COc1ccc(N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: TUNVZZVAQDZZEN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 336.48, ALogP 3.84, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CNc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)NCCCCNC(=O)COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(I)cc32)cc1Br
InChIKey: VDUJQUHFIIJUIF-RNDJEAMVSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1320.41
Compound (SMILES): Cc1cccc2c1CN(C[C@]1(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC13CCCC3)C2=O
InChIKey: CKEPOXYDMOAEGF-KPURRNSFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 466.67, ALogP 5.08, HBA 3, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(S(=O)(=O)c4ccccc4)nn3)[C@H]2O)cc1
InChIKey: BOMSPOXOMYAFKP-RQSWOZRGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to wild type Galectin-3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 477.56, ALogP 1.19, HBA 10, HBD 3, PSA 134.77, QED 0.48
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-ATIZSFMBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1ccc(CCNC(=O)c2nc(-c3ccccc3)no2)cc1OC
InChIKey: QPEVJBVNTYFNJC-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.38, ALogP 2.73, HBA 6, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(=O)(=O)C2CC2)cc1
InChIKey: ZQDZYPQWRLEVNX-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 580.6, ALogP 5.88, HBA 5, HBD 2, PSA 105.33, QED 0.22
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: ITHXSFLXYSNYEY-SMDDNHRTSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.42, ALogP 3.43, HBA 6, HBD 1, PSA 83.9, QED 0.69
Compound (SMILES): N#Cc1ccc(N(CCc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: VRUGOSUJXDMGHZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.099 nM (pChEMBL 8.680000305175781)
Descriptors: MW 384.42, ALogP 1.24, HBA 8, HBD 1, PSA 127.13, QED 0.65
Compound (SMILES): Fc1cc(F)cc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: TXTAYJBLYOGTSL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 526.5, ALogP 3.95, HBA 8, HBD 2, PSA 96.78, QED 0.31
Compound (SMILES): CC(=O)c1sc(N/N=C/c2ccc(N(C)C)cc2)nc1C
InChIKey: QAVSCSRSILAQKR-CXUHLZMHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 302.4, ALogP 3.17, HBA 6, HBD 1, PSA 57.59, QED 0.52
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)c1ccc(OCCCOc2ccc(C(=O)/C=C/c3c[nH]c4ccccc34)cc2)cc1
InChIKey: JOOXRBVENRXCOH-OZNQKUEASA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 566.66, ALogP 8.29, HBA 4, HBD 2, PSA 84.18, QED 0.09
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: RLMXLWRALLRVDP-FGZHOGPDSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 587.69, ALogP 4.74, HBA 6, HBD 1, PSA 78.01, QED 0.48
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1cccs1
InChIKey: RIEWUDZQVUOUQE-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.41, ALogP 5.13, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: DUPWZILPIQWIJJ-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.57, ALogP 0.05, HBA 11, HBD 4, PSA 165.48, QED 0.32
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCC2(F)F
InChIKey: BXXYPVGAABXYCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 495.56, ALogP 5.2, HBA 7, HBD 2, PSA 96.87, QED 0.39
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccco1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: ULXFTGAEHNOYMW-KOJZRSEWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 3.784 nM (pChEMBL 8.420000076293945)
Descriptors: MW 440.45, ALogP 4.33, HBA 9, HBD 2, PSA 123.08, QED 0.28
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)CC1CCOCC1)C2
InChIKey: MSVBXAPUCBHTMP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 579.16, ALogP 4.37, HBA 6, HBD 1, PSA 94.17, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c3c2CCC3)c1
InChIKey: MPNQPWLCPJPZCG-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.44, ALogP 4.35, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIKey: SBIMQAOXLYNYRP-KELVZPCWSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1021.28
Compound (SMILES): CC[C@H](NC(=O)c1nn(-c2ccccc2)nc1N)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FTFRRNJGOVWLPJ-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.52, ALogP 3.57, HBA 7, HBD 4, PSA 140.95, QED 0.31
Compound (SMILES): CC(C)c1ncncc1C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: OLUVUUCITYZKSJ-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 424.95, ALogP 5.3, HBA 4, HBD 0, PSA 32.26, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
InChIKey: MIUOBAHGBPSRKY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 191.15, ALogP 0.77, HBA 5, HBD 1, PSA 97.6, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(CF)nc12
InChIKey: ZLLRQISIULFOLV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.33, ALogP 6.39, HBA 6, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): O=C1CC[C@H](C(=O)NCc2ccc(S(=O)(=O)F)cc2)N1
InChIKey: HNGGNEIRFTXTHE-SNVBAGLBSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 0.24, HBA 4, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: RVPKZBCDJAUJOG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 444.48, ALogP 2.71, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): CCC(CC)CN1C(=O)/C(=C/c2ccccc2S(C)(=O)=O)SC1=S
InChIKey: IQMNJYQXXHGRIB-UVTDQMKNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in LPS induced mouse BMDM cells assessed as reduction in IL-1beta production measured after 30 mins by ELISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.56, ALogP 3.73, HBA 5, HBD 0, PSA 54.45, QED 0.55
Compound (SMILES): CCc1cccc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: HNVLBTVQZVUNAP-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 464.49, ALogP 0.63, HBA 11, HBD 4, PSA 166.23, QED 0.33
Compound (SMILES): COc1ccc(C(=O)C(Nc2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIKey: NOBHKQQIZHUBNV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 16460 nM (pChEMBL 4.78000020980835)
Descriptors: MW 361.44, ALogP 5.05, HBA 4, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC(C)C)s1
InChIKey: QQIDPPDHXCLBCD-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 433.92, ALogP 4.25, HBA 8, HBD 1, PSA 99.12, QED 0.56
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IFNNZNNEDXXKAA-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 607.01, ALogP 4.24, HBA 5, HBD 2, PSA 138.81, QED 0.33
Compound (SMILES): O=C(NCc1cn2cc(CNCC34CC(C3)C4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UVWVMJVBJZXCSF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 428.5, ALogP 2.16, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)N2CCC(CCO)CC2)cc1
InChIKey: RAJCWFGFCORRMT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 471.6, ALogP 3.85, HBA 6, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc(N5CCOCC5)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OANRTANFPNONSP-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 0.51, HBA 12, HBD 4, PSA 165.81, QED 0.29
Compound (SMILES): CCc1cc(C(=O)[O-])c(NC(=O)c2ccc(-n3ccc(C#N)c3)nn2)cc1F.[Li+]
InChIKey: OZIIPTATBDIBMU-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 34940 nM (pChEMBL 4.460000038146973)
Descriptors: MW 379.35, ALogP 2.79, HBA 6, HBD 2, PSA 120.9, QED 0.7
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DZGDAJDXLWCVEJ-XDJHFCHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 712.1 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.4, ALogP 1.52, HBA 6, HBD 2, PSA 117.22, QED 0.81
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccc[nH]2)nnc1N
InChIKey: SQZFINUAVDFPSU-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.31, ALogP 2.04, HBA 4, HBD 2, PSA 70.83, QED 0.85
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@H]3C[C@@H]2C[C@@H]3O)s1
InChIKey: JJUIGWRQRRLFHJ-OMNBBPDLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 485.54, ALogP 3.55, HBA 9, HBD 2, PSA 119.35, QED 0.54
Compound (SMILES): COc1cccc(OCc2cn(-c3ccc4c(c3)B(O)OC4)nn2)c1
InChIKey: VPDVUJWSQKEZJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.14
Compound (SMILES): COCC(Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IDOKKOQIQLHASZ-ZDLGFXPLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCNC2)cn1
InChIKey: CHTUGJUKWDANNM-ACIOBRDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 520.65, ALogP 1.8, HBA 8, HBD 3, PSA 130.09, QED 0.39
Compound (SMILES): Cc1cc(-c2cc(CS(C)(=O)=O)ccc2N)n2cc[nH]c(=O)c12
InChIKey: FYAGBYGVNRNMRN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 4889 nM (pChEMBL 5.309999942779541)
Descriptors: MW 331.4, ALogP 1.73, HBA 5, HBD 2, PSA 97.43, QED 0.71
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: MJSZHVMQHMJVGL-YSFYHYPLSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.5, ALogP 0.71, HBA 7, HBD 3, PSA 134.57, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C(C)=O)CC3)CC4)nc2N1CC1CCCCC1
InChIKey: YPKNIQOOBNDEBF-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 618.78, ALogP 3.42, HBA 9, HBD 1, PSA 114.45, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C([C@H](O)CO)=CC[C@@H]12
InChIKey: HRYLEHNXPYSCJN-GKLTVPDCSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.48, ALogP 3.2, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): C1=NC=NC1CC(Cc1ccccc1)c1ccccc1
InChIKey: GDTUMHZKBAPNGJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 44977.99 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.36, ALogP 3.88, HBA 2, HBD 0, PSA 24.72, QED 0.78
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCCOC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: CDWFMUDJIDGJQP-SANMLTNESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 585.55, ALogP 4.52, HBA 9, HBD 3, PSA 171.68, QED 0.09
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)nc(NC2CCCC2)n1
InChIKey: YYZHSTXIHWEPRM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 19410 nM (pChEMBL 4.710000038146973)
Descriptors: MW 493.04, ALogP 3.36, HBA 8, HBD 6, PSA 136.12, QED 0.19
Compound (SMILES): CN(C)CCN1CCN(c2ccc(C(=O)/C=C/c3cc4ccccc4o3)cc2)CC1
InChIKey: DWRCYQKNSLNPOD-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.53, ALogP 4.01, HBA 5, HBD 0, PSA 39.93, QED 0.44
Compound (SMILES): CCOC(=O)C([Se]c1ccccc1)C(=O)OCC
InChIKey: ZXPSYKWTEUQRRD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrofluorometry assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 315.23
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccc(C#N)cc21
InChIKey: GHDYRHSJOHGBSB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 323.4, ALogP 3.9, HBA 5, HBD 0, PSA 67.89, QED 0.78
Compound (SMILES): CCn1cc(C(=O)N2CCC(N)CC2)c2cc(-c3ccc(C#N)cc3)c(-c3ccc(C)cc3)cc21
InChIKey: PPBFMAZFHAVQBB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.6, ALogP 5.74, HBA 4, HBD 1, PSA 75.05, QED 0.42
Compound (SMILES): CC[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: LWQVZROLCMPZLI-ISWKXVRNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.91, ALogP 0.63, HBA 11, HBD 5, PSA 203.14, QED 0.19
Compound (SMILES): CN(C)CCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: FNMWTEPRYISCDE-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.5, ALogP 3.11, HBA 6, HBD 3, PSA 129.31, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccccc1
InChIKey: TYACMOIDLAKROO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.42, ALogP 4.24, HBA 5, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): C[C@@H](NCC1CN(c2ccccn2)c2ccccc2O1)c1cccc2ccccc12
InChIKey: ICRPAQQIJLRSEF-YMBRHYMPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 395.51, ALogP 5.48, HBA 4, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccccc21
InChIKey: JPHZXDBBLIMTNU-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 1.09, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(NCc4ccc(C(=O)NO)cc4)cc3)CC1)C2
InChIKey: RVROQBLQPGMOBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.66, ALogP 5.09, HBA 7, HBD 3, PSA 100.13, QED 0.24
Compound (SMILES): C#Cc1nccc[n+]1C
InChIKey: OHWQEFJZXKFNON-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 119.15, ALogP -0.11, HBA 1, HBD 0, PSA 16.77, QED 0.34
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nnsc3c2)C(=O)N1
InChIKey: DDJAQBRJAZWAAX-AISSWFOISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCCC3)c[nH]c12
InChIKey: WBCNIAOAPQJUPC-BSRSECMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 567.73, ALogP 5.28, HBA 5, HBD 4, PSA 97.82, QED 0.34
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(F)cccc2c1=O
InChIKey: HTIQDOAUPZPIIO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.41, ALogP 1.88, HBA 6, HBD 2, PSA 110.52, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N(C)C)cc3)oc3ncnc(NCCO)c23)c1
InChIKey: NQOHXSMOMILDGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.51, ALogP 4.15, HBA 7, HBD 3, PSA 103.52, QED 0.35
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(F)cc3)n2)cc1
InChIKey: CFLJGWNTPGTSJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.28, ALogP 6.22, HBA 6, HBD 2, PSA 97.23, QED 0.34
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: PSXAFSPRXUHHRG-AEFFLSMTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 655.68, ALogP 2.91, HBA 9, HBD 5, PSA 196.71, QED 0.18
Compound (SMILES): OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: SNEKRYAJCIIOFO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.43, ALogP 5.36, HBA 7, HBD 3, PSA 86.2, QED 0.41