lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccc(CO)cc3)cc2o1
InChIKey: SMRKFAFULVZHLE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 349.31, ALogP 3.92, HBA 4, HBD 2, PSA 62.47, QED 0.7
Compound (SMILES): CN1CCc2ccsc2C1CN
InChIKey: UXNSEEDVEZAUEA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.29, ALogP 1.24, HBA 3, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)c3)sc12
InChIKey: ZZPXHHRCFRIXIQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 503.51, ALogP 6.43, HBA 5, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: NHRWYZOXKHURPV-OKILXGFUSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.33, ALogP 5.9, HBA 4, HBD 0, PSA 50.5, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: CMFRPDNQUOMKGN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 4810.5 nM (pChEMBL 5.320000171661377)
Descriptors: MW 528.61, ALogP 6.15, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): [2H]C([2H])(c1c[nH]c2cccc(Cl)c12)[C@H]1CCCN1C([2H])([2H])[2H]
InChIKey: FYHAXPSESMRTQO-PFAYAGKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor incubated for 90 mins by Microbeta2 scintillation counting analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 248.76, ALogP 3.46, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(S(C)(=O)=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UEBUDINPMNZPRX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 576.61, ALogP 3.68, HBA 10, HBD 2, PSA 157.44, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: XOFYEYSLWLHPEO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c3c2cnn3C)[C@@H](c2ccccc2)CN1C(=O)C1(C(F)(F)F)CC1
InChIKey: MEMNTANPSKZKFY-RDTXWAMCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.52, ALogP 2.63, HBA 7, HBD 2, PSA 126.45, QED 0.5
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)CO5)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: YPJSZRLSBAIGIE-PZGXJGMVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 592.07, ALogP 6.21, HBA 7, HBD 1, PSA 86.05, QED 0.27
Compound (SMILES): COc1ccc([C@H](N2C(=O)c3cccc(NC(C)=O)c3C2=O)S(C)(=O)=O)cc1OC
InChIKey: DEGPNUMYYXPKDX-HXUWFJFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.45, ALogP 2, HBA 7, HBD 1, PSA 119.08, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(OCCOC)c(F)c1-c1c(Cl)ccc2c1C[C@@](CNCCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)c1ccc(-c3scnc3C)cc1)(c1ccccc1)O2
InChIKey: LKQDSFABOWLOEG-PNMQYPDBSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1069.71
Compound (SMILES): CCn1ncc(C)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: GYIJQFCSQCCFJN-CYBMUJFWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 334.35, ALogP 1.16, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: MHXCMUVAZKQIBE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 376.46, ALogP 4.14, HBA 5, HBD 3, PSA 104.07, QED 0.25
Compound (SMILES): CC(C)(O)c1csc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: JCQRNNNBOOKAPS-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.57, ALogP 3.89, HBA 4, HBD 3, PSA 104.78, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(SC2=NCCS2)c([N+](=O)[O-])c1
InChIKey: OOGQBKYBPNKLLY-UHFFFAOYSA-N
Target: Ras-related protein Rab-27A (SINGLE PROTEIN), Homo sapiens
UniProt: P51159
Assay: Inhibition of RAB27A (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 285.31, ALogP 2.7, HBA 7, HBD 0, PSA 98.64, QED 0.63
Compound (SMILES): CCn1cc(-n2nc(C(=O)Nc3cccc(C(N)=O)c3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: NSEREHQNXZDVDY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 823.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 469.51, ALogP 2.64, HBA 7, HBD 2, PSA 128.14, QED 0.45
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)Cc4ccc(C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: BAUCPKHWPHFBEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 645.14, ALogP 5.34, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): O=C(NCc1nc(C2CC2)no1)c1cc(-c2ccco2)ccc1Cl
InChIKey: DAAWPOTWBAAKHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.77, ALogP 3.79, HBA 5, HBD 1, PSA 81.16, QED 0.76
Compound (SMILES): CC(C)CN1C[C@@H](c2ccc(Cl)cc2Cl)Oc2ccc(C(=O)O)cc21
InChIKey: MJRWHAZXYGFMKD-SFHVURJKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by FP assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 380.27, ALogP 5.29, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(CC(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: LZMKTNBCWZKPEY-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 550.65, ALogP 5.44, HBA 7, HBD 1, PSA 77.21, QED 0.25
Compound (SMILES): COC(=O)C(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
InChIKey: OMNFBYMGRINBGK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.57, ALogP 3.85, HBA 7, HBD 2, PSA 114.2, QED 0.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccc(=O)n(C)c2)c[nH]1
InChIKey: FBEQCNUJNFEBCW-KNQAVFIVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 1543 nM (pChEMBL 5.809999942779541)
Descriptors: MW 476.58, ALogP 3.36, HBA 6, HBD 4, PSA 130.82, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N[C@@H]1C[C@@H](CO)N(c2ccc(N3CCC(C(F)(F)F)C3)c(F)c2F)C1=O
InChIKey: NAHUQCZPOHIYCG-GRLMSTMOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in forskolin/IBMX-treated CHO cells incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 550.89, ALogP 4.43, HBA 4, HBD 3, PSA 84.91, QED 0.48
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(C(C)(C)C)C2=O)cc1
InChIKey: KCGNPWVEPSQUBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 350.42, ALogP 3.69, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: VWWFUJREIUPFSY-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.45, ALogP 4.41, HBA 4, HBD 3, PSA 69.54, QED 0.22
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: UTMMQRZIJFCOQQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.36, HBA 6, HBD 3, PSA 115.3, QED 0.46
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2Cl)c(C2CC2)nn1C
InChIKey: ZXQTWEUXZPYWCI-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.02, ALogP 5.04, HBA 7, HBD 1, PSA 79.18, QED 0.55
Compound (SMILES): CC(=O)Nc1nc(OCCc2ccc(F)cc2)ccc1N
InChIKey: TYLMURMAXXDJFY-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 289.31, ALogP 2.38, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C2CN(C)CCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: HIRCRGOBVJHGFH-QFADGXAASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 430.55, ALogP 3.48, HBA 4, HBD 3, PSA 73.47, QED 0.58
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)N(C[C@H](O)CN2CCc4ccccc4C2)C(=O)C3)CC1
InChIKey: CHRLCOSBPBPRDV-RUZDIDTESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 2.42, HBA 5, HBD 2, PSA 76.12, QED 0.69
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: UCCDXWQTRWUBPW-BQNIOCEISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 787.05, ALogP 3.37, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2n1
InChIKey: PHUYRNBTCUXUPK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 438.56, ALogP 5.06, HBA 7, HBD 2, PSA 65.97, QED 0.41
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: XTWOOZXSHHQBCG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 498.05, ALogP 5.44, HBA 4, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): Fc1cc(F)c(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1F
InChIKey: YKGQINZZUDLXCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.94, ALogP 5.71, HBA 5, HBD 0, PSA 45.4, QED 0.32
Compound (SMILES): N#Cc1ccc(N2CCC3(CC(NC(=O)c4ccccc4)C3)C2)cc1C(F)(F)F
InChIKey: FZPCWROQWQWLBI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 43.68 nM (pChEMBL 7.360000133514404)
Descriptors: MW 399.42, ALogP 4.37, HBA 3, HBD 1, PSA 56.13, QED 0.83
Compound (SMILES): CN1CN(CC2CC2)Cc2c(O)ccc3oc(-c4ccc(O)cc4)c(c23)C1=O
InChIKey: PITOUYOVOXHEDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 2.5 mins by Q-patch-clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 3.77, HBA 5, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: RURRVXKJQUSIDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): O=C(O)COc1cccccc1=O
InChIKey: FCGVNRIZMBBVFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 180.16, ALogP 0.51, HBA 3, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1
InChIKey: NJTXRMNNSUDISW-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 42540 nM (pChEMBL 4.369999885559082)
Descriptors: MW 434.5, ALogP 4.45, HBA 6, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): Cc1c(C(N)=O)cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1CC1CCCCC1
InChIKey: QOPMEWHVTFODTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat by mammalian 1-hybrid assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.43, ALogP 5.45, HBA 3, HBD 2, PSA 68.25, QED 0.58
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)OC(C)(C)C)c2)n1
InChIKey: OCYLWMCVORDYJX-WOOPDLCSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 639.76, ALogP 4.44, HBA 9, HBD 3, PSA 149.24, QED 0.12
Compound (SMILES): Nc1nc(NCC2CNCCO2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: NAIHKJGXNLLTHY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.31, ALogP 2.92, HBA 7, HBD 3, PSA 85.09, QED 0.73
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(-c3ccccn3)cc2[nH]c1=O
InChIKey: LMWWTSXNKYWNDU-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.36, ALogP 3.25, HBA 5, HBD 3, PSA 113.34, QED 0.44
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cncc(Cl)c1)CCc1ccccc1-2
InChIKey: WJSFSEPAQMDZEI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 324.77, ALogP 4.19, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)C3)cc21
InChIKey: ZWQKNTMRPGRVQH-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 2.93, HBA 7, HBD 1, PSA 96.77, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1Cc2cc(O)ccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: SDIIZGPXYKAMCT-TXQQMNDTSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to NTS1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 787.02, ALogP 1.24, HBA 10, HBD 8, PSA 263.51, QED 0.09
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GEBGLDCZZJDJMS-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 596.53, ALogP 4.55, HBA 6, HBD 3, PSA 102.9, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4cccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: KJPTTYYGYCVLFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-dependent irreversible inhibition of N-terminal GST-tagged wildtype human EGFR cytoplasmic domain (669 to 1210 residues) extracted from Sf21 insect cells assessed as apparent inactivation constant (Ki) incubated for 240 mins in presence of ATP by fluorescence based analysis
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 737.84, ALogP 7.85, HBA 9, HBD 5, PSA 161.57, QED 0.06
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6cccc(C#N)c6)cc5)[nH]c4c3)cc2)CC1
InChIKey: FXYOCYAJQCTGDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 36.12 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.62, ALogP 5.77, HBA 5, HBD 2, PSA 88.05, QED 0.31
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: TUZOJWBQLGOHNI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.5, ALogP 5.47, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cn1nncc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: QDNWJVVPOBJUOS-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.64, ALogP 4.81, HBA 7, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccccc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: GKJAZRMOEZNXRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 212.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 484.56, ALogP 2.07, HBA 6, HBD 3, PSA 152.66, QED 0.49
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2CCCC2)CC1
InChIKey: AUTZVWKIVHRCBT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 7.4 by micro-beta scintillation counting analysis
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.54, ALogP 3.01, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CC(C)Oc1c(-c2cn[nH]c2)ccn2nc(NC3CCOCC3)nc12
InChIKey: VEMRWPQAGIQIRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 342.4, ALogP 2.5, HBA 7, HBD 2, PSA 89.36, QED 0.74
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6ccncc6)CC5)C4)ccc23)c1
InChIKey: BRVCHEWJMBWSHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 699.32, ALogP 5.88, HBA 7, HBD 3, PSA 114.51, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FMRSVLFEASRFBY-LABCLGTBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 4214 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1742.1
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccc[nH]4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: VJELJCXELUPEBG-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 410.86, ALogP 4.07, HBA 4, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c2)s1
InChIKey: OEZDQMAOBIXATQ-HXUWFJFHSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 580.77, ALogP 5.32, HBA 8, HBD 2, PSA 126.93, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: RYBDZKCVZWMEMB-LBPRGKRZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.45, ALogP 3.15, HBA 5, HBD 3, PSA 97.11, QED 0.6
Compound (SMILES): CC[C@@H]1C(=O)N(CC)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1C1CCCCC1
InChIKey: VIUOGEXDBDOTMR-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 575.72, ALogP 3.97, HBA 11, HBD 2, PSA 124.78, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: SCGYSSIXZFJVCQ-XCVCLJGOSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.95, ALogP 5.17, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): Cc1cc2[nH]ncc2cc1-n1cc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)nn1.Cl
InChIKey: BREMCVMLPZGHFI-WRRDZZDISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 11.07 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.4, ALogP 3.38, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCC(=O)N2
InChIKey: SPSRFOKSULOOSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.62, ALogP 4.58, HBA 8, HBD 2, PSA 87.55, QED 0.42
Compound (SMILES): Nc1cc2c(C(F)(F)F)cc(=O)oc2cc1OCc1ccc(Br)cc1
InChIKey: MNVRFRZNUQUFDR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.18, ALogP 4.74, HBA 4, HBD 1, PSA 65.46, QED 0.5
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc3)ccnc2n1
InChIKey: PEGZDBDJGHOIAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.57, ALogP 6.25, HBA 11, HBD 0, PSA 132.37, QED 0.15
Compound (SMILES): COCCCN1CCN(C(=O)c2ccc(NC(=S)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: FMZMNHUXPSITMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 661.83, ALogP 2.82, HBA 11, HBD 2, PSA 120.45, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)nc2[nH]cc(C#N)c12
InChIKey: FYYBOVQHGBZSOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.6, ALogP 3.22, HBA 9, HBD 4, PSA 148.06, QED 0.29
Compound (SMILES): O=C1N(c2ccns2)Cc2nc(-c3ccc(N4CC[C@H](F)C4)nc3)nn21
InChIKey: XPJJGIQRCYQPQN-NSHDSACASA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-alpha-synuclein from PD patient brain derived human alpha-synuclein assessed as inhibition constant by micro-radio binding competition assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.4, ALogP 2.33, HBA 8, HBD 0, PSA 80.04, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)C(C)c2cccc(C(F)(F)F)c2)CC1
InChIKey: XAKLEEGKGLPNJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 524.61, ALogP 4.06, HBA 4, HBD 0, PSA 64.17, QED 0.59
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)c2cccc(C(F)(F)F)c2)n1
InChIKey: SWNZIAZATRNKOF-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.4, ALogP 4.02, HBA 5, HBD 2, PSA 75.6, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc2c(=O)[nH]c(C)nc12
InChIKey: NVIBFUMCAKLMJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 229.24, ALogP 1.36, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: DXBNIQJIBACORV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 635.78, ALogP 3.22, HBA 11, HBD 2, PSA 145.78, QED 0.3
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: NUGADCXVLJGFRM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 547.62, ALogP 5.95, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: VRERHECUHSCRGI-TYOAQRMGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.13, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H](N)CCCCN)C2.Cl
InChIKey: RIIXIRMOYYJPCX-SNYZSRNZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 413.57, ALogP 4.63, HBA 3, HBD 2, PSA 72.35, QED 0.55
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3ccc(OC)c(F)c3)O5)cc(C)cc2n1
InChIKey: RRBLFKTUIBFBIS-OAHLLOKOSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 564.57, ALogP 6.06, HBA 9, HBD 1, PSA 104.69, QED 0.27
Compound (SMILES): CCn1nccc1-c1cc(-c2ccnn2CC)cc([C@@H](C)NC(=O)c2cc(OCCN(C)C)ccc2C)c1
InChIKey: XTRRCWQUQVAUSG-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 514.67, ALogP 5.19, HBA 7, HBD 1, PSA 77.21, QED 0.3
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc(F)c(N2CCCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: ZPTXXGLRLYKOIT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 535.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 597.62, ALogP 6.39, HBA 9, HBD 0, PSA 91.08, QED 0.23
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N(C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIKey: OFHIQAGXFNXUJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.6, ALogP 5.32, HBA 7, HBD 0, PSA 85.8, QED 0.49
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2cccc(Oc3ccccc3)c2)CC1
InChIKey: LJKXDVFPJWDTKV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 5.59, HBA 3, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(O)CC2)n1
InChIKey: YAQFQUCPUOGYIQ-HNHGDDPOSA-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 preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 331.34, ALogP 2.59, HBA 6, HBD 3, PSA 82.96, QED 0.77
Compound (SMILES): CN1CCCCO[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: KBHIXOQDYFQWMX-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 549.53, ALogP 5.11, HBA 6, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(C(=O)NC2CC3(CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)C2)cc1F
InChIKey: DHCJKNUHYWZRSE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.46, ALogP 3.86, HBA 4, HBD 2, PSA 85.23, QED 0.66
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: QQBFNRBKFUSGQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 573.67, ALogP 3.91, HBA 9, HBD 1, PSA 103.79, QED 0.47
Compound (SMILES): C[C@](O)(CS(N)(=O)=O)c1cccc(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)n1
InChIKey: VSUGVLBZWPQVTR-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under atrial fibrillation-mimicking condition at 5 Hz with -85 mV holding potential for 12 sec by automated Qpatch electrophysiological recording
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.41, ALogP 1.32, HBA 9, HBD 2, PSA 146.11, QED 0.49
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc(Br)cc4)c3)cc12
InChIKey: HWQJGYIWTUNXDV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.29, ALogP 5.8, HBA 3, HBD 3, PSA 80.71, QED 0.38
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@@](C)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@H]1CC[C@@H](O)CC1
InChIKey: NIXOASRPVOFPHW-KIXOAKCOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 609.7, ALogP 4.68, HBA 11, HBD 2, PSA 146.02, QED 0.28
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)NCCc1c[nH]c2ccccc12
InChIKey: GLWSRZOPSRKTMB-YGFBVEKBSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of GST-tagged sheep AANAT (29 to 197 residues) expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 953.75, ALogP 0.57, HBA 19, HBD 11, PSA 391.45, QED 0.04
Compound (SMILES): COc1cc(CN[C@@H](C)C(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: LWORIKJAGOGHPE-HNNXBMFYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 392.46, ALogP 3.77, HBA 6, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: MXUVSVFESWXECZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 551.66, ALogP 6.44, HBA 7, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): O=C(O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: FTRRPUIQAAKHMC-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 468.43, ALogP 4.56, HBA 5, HBD 3, PSA 106.12, QED 0.52
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Calu-6 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)CC1
InChIKey: IHLDEJCPPIPVIR-UOWFAFBVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 814.12, ALogP 5.1, HBA 9, HBD 6, PSA 177.89, QED 0.18
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccccc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: XUCXTUJQTUWTOE-OAHLLOKOSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.88, ALogP 3.12, HBA 5, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)OCCN(C)C)s2)cc1
InChIKey: IYEBIGNEUPGGFS-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.41, ALogP 2.85, HBA 6, HBD 0, PSA 51.66, QED 0.77
Compound (SMILES): COc1ccc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3ccc(Br)cc3)c2=O)cc1
InChIKey: SDVDXTVLSRQCOO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 150.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 506.28, ALogP 4.59, HBA 7, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): CN1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N1
InChIKey: ARQMAYSBJJDWLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 364.31, ALogP 0.31, HBA 6, HBD 3, PSA 103.67, QED 0.73