lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIKey: VYEWOYOKNRNSLW-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 329.38, ALogP 2.45, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JXTRWFSPCWSJST-MOFBGKAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 569.66, ALogP 6.06, HBA 5, HBD 1, PSA 51.16, QED 0.46
Compound (SMILES): Nc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)cc1F
InChIKey: XDDGUMUTEDAAAO-TXEJJXNPSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.41, ALogP 2.84, HBA 6, HBD 3, PSA 108.77, QED 0.62
Compound (SMILES): CN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1ccc([18F])cc1
InChIKey: HDOVHTLBNUOVCD-AWDFDDCISA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.43, ALogP 2.96, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): CCC#CCOc1ccc2cc(C(c3ccc(Cl)cc3)n3cncn3)oc2c1
InChIKey: WMPROVDWRGYYRE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 391.86, ALogP 5.11, HBA 5, HBD 0, PSA 53.08, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4ccsc4n3)cc2)CC1
InChIKey: KIGGVPKPBKITLW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.59, ALogP 5.11, HBA 8, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OC1CCC1
InChIKey: VKCODLXVAGRWAT-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 401.47, ALogP 4.03, HBA 7, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cc2c(N3CC4CCC(C3)N4)ncnc2s1
InChIKey: WCEFHUFZTXZUJM-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human his-tagged KRAS G12D mutant assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.46, ALogP 4.33, HBA 6, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1
InChIKey: GFXSKTFOYYDPNZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 591.58, ALogP 8.19, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): Nc1ccc(CCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: ONDOLHKXQUMTRQ-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 996.27, ALogP 7.36, HBA 7, HBD 5, PSA 183.04, QED 0.04
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)C3)sc2ccccc12.Cl
InChIKey: OYSIEYIWNQCZPL-COVYWNAQSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabL assessed as measuring NADH consumption rate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 419.55, ALogP 3.66, HBA 5, HBD 1, PSA 76.29, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2cc(F)cc(F)c2)cc1
InChIKey: RTWWGKQSKDAYIV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 40.95 nM (pChEMBL 7.389999866485596)
Descriptors: MW 371.34, ALogP 3.47, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): NC1=C(CCCc2ccccc2)C(=O)N(Cc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C2=NCCN21
InChIKey: PAUPMTHLUJKJIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.59, ALogP 3.87, HBA 6, HBD 3, PSA 117.05, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1
InChIKey: ZVCGDPBRLICPPH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using succinylated gelatin as substrate incubated for 30 mins and measured by gelatin zymography method
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 454.53, ALogP 3.38, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1
InChIKey: IJDOIUGFGPUWNK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 559.74, ALogP 5.59, HBA 10, HBD 1, PSA 116.07, QED 0.24
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cn(-c3cccc(F)c3)nn2)cc1
InChIKey: KWXRUDODIQKRIV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human MCF7 cells using [3H]E1S as substrate incubated for 20 hrs by radioisotope cellular assay
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 334.33, ALogP 1.66, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): N#Cc1cccc(Cn2c(=O)oc3cc(-c4cnc5[nH]ccc5c4)ccc32)c1
InChIKey: XJFRGEJFCFNNDY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.38, ALogP 4.06, HBA 5, HBD 1, PSA 87.61, QED 0.52
Compound (SMILES): CCCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: AMDVLSYFJVONRJ-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.56, ALogP 2.03, HBA 10, HBD 2, PSA 153.45, QED 0.48
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: KQKWUECNIOOYFI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 147.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.51, ALogP 3.97, HBA 9, HBD 3, PSA 147.11, QED 0.23
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(CCO)n2)ccc1O
InChIKey: TZXSXWPXKQDHDW-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 408.45, ALogP 3.64, HBA 7, HBD 3, PSA 96.97, QED 0.53
Compound (SMILES): CCOCc1nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: YWQZEEMZOHTLDE-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 515.51, ALogP 3.4, HBA 8, HBD 1, PSA 103.12, QED 0.49
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(C=O)coc2-1
InChIKey: QHAMPAHCFQTJNQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 3.01, HBA 5, HBD 0, PSA 81.42, QED 0.6
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MTZUCXNHOJAVMA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.94, ALogP 6.15, HBA 5, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cl.Nc1c(F)cc(C(CO)NCc2ccccc2)cc1Br
InChIKey: FKWSTLWSDNNFLA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.21, ALogP 2.99, HBA 3, HBD 3, PSA 58.28, QED 0.73
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccc(Cl)cc3)c(N)n2)CC1
InChIKey: BZXWATFDWVSOGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 3837 nM (pChEMBL 5.420000076293945)
Descriptors: MW 349.89, ALogP 3.18, HBA 6, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): COCCCOc1cc(CN(C(=O)[C@@H]2CCCNC2)C2CC2)ccc1OC
InChIKey: KJTANWCXDGQBBZ-QGZVFWFLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using sheep recombinant angiotensinogen substrate incubated for 1 hr by EIA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.5, ALogP 2.6, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(S(C)(=O)=O)cc5)CC4)nc3)CC2)cc1
InChIKey: LQCGDAYXUKPYRS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 618.76, ALogP 3.62, HBA 8, HBD 1, PSA 125.98, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccncc34)nc2-c2ccccc2)cc1
InChIKey: LLJZAGUOSMKMQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.48, ALogP 4.03, HBA 5, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1
InChIKey: ZVSNSFQQKSZZMY-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.69
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: KBYYUDNRZUURRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 612.15, ALogP 5.86, HBA 10, HBD 1, PSA 107.81, QED 0.3
Compound (SMILES): COC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: UPHDUFXIMWSSFT-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 481.58, ALogP 3.42, HBA 9, HBD 2, PSA 99.53, QED 0.55
Compound (SMILES): COc1cccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4ccccc4OC)c3)c2)c1
InChIKey: YJBXBJHGHOTWGH-SIJDRCJTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CNc1ncnc2c(-c3ccccc3)[nH]nc12
InChIKey: XIEMFNUUOUPBSW-UHFFFAOYSA-N
Target: YTH domain-containing family protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5A9
Assay: Binding affinity to GST-tagged YTHDF2 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 161000 nM (pChEMBL 3.7899999618530273)
Descriptors: MW 225.25, ALogP 2.06, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc[nH]n1
InChIKey: UVLNDLGFFZSXDD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.48, ALogP 1.94, HBA 7, HBD 2, PSA 106.83, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCn3ccc4ccccc43)CC2)cc1
InChIKey: WLWPYQLTNYBQBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.45, ALogP 3.85, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)ccc(F)c2-c2c(O)ccc(C)c21
InChIKey: HQYFGOQWXPWFCU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.42, ALogP 4.77, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCNC(=S)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: QACRECDQBBJPIN-MNPCWGQDSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 763.87, ALogP -4.96, HBA 13, HBD 13, PSA 353.73, QED 0.03
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncccc23)c1
InChIKey: FETDHXJOUQHGEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 263.3, ALogP 3.35, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: XDTWSVCCHOKGRX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.84, ALogP 4.87, HBA 5, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)CC
InChIKey: WONPTCVKEVYYAG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 384.4, ALogP 3.38, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): C/C=C/C(=O)NCCc1ccc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c1F
InChIKey: GFPNWHUCQWCCBM-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 483.48, ALogP 2.16, HBA 8, HBD 4, PSA 144.03, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)N2CCCCC2)c2cccc(Br)n2)CC1
InChIKey: FFAHZEMGEIKCMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor in human HeLa cell membrane assessed as inhibition constant by Packard top-counter analysis
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 502.46, ALogP 4.09, HBA 5, HBD 0, PSA 52.15, QED 0.56
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(F)c(NCc3cccc(F)c3)n2)c1
InChIKey: OSQRZGVVGWNFAP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.48, ALogP 3.59, HBA 6, HBD 4, PSA 90.97, QED 0.45
Compound (SMILES): [N-]=[N+]=NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZQPNUECLAVCKGX-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1002.27
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2C(=O)N(C)c2cc(Cl)c(F)cc2F)n1
InChIKey: HUUIDXNHWIDIAR-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.76, ALogP 4.33, HBA 4, HBD 0, PSA 62.74, QED 0.52
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)C(=O)NC1CC1.Cl
InChIKey: RGVLEAIBFYBMTD-PEFJUNQQSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant C-terminal 6-His tagged Plasmodium falciparum SUB1 expressed in baculovirus expression system
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 625.77, ALogP -1.74, HBA 9, HBD 8, PSA 237.92, QED 0.06
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)CC#N)s1
InChIKey: PQGFHNMYQILCBU-WOZUAGRISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 72.74 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.64, ALogP 4.41, HBA 7, HBD 1, PSA 86.84, QED 0.64
Compound (SMILES): Cc1cc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c[nH]1
InChIKey: JDFATUNMJYTOGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 476.84, ALogP 6.59, HBA 4, HBD 2, PSA 88.35, QED 0.33
Compound (SMILES): Cc1c(C(C#N)c2ccccc2Cl)nc(SC(C)C)[nH]c1=O
InChIKey: DSUGSRVRSKMNQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.84, ALogP 3.89, HBA 4, HBD 1, PSA 69.54, QED 0.68
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(-c3ccc(F)cc3)c12
InChIKey: FFIWOTDLUSQQTL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.3, ALogP 4.93, HBA 6, HBD 3, PSA 96.76, QED 0.3
Compound (SMILES): Cn1nncc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: UEPSOPOFJCIMBO-HXUWFJFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 506.93, ALogP 3.14, HBA 10, HBD 0, PSA 119.07, QED 0.25
Compound (SMILES): O=C(O[C@@H]1Cc2ccccc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: HRGYLZQOFUEQLO-NQIIRXRSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.38, ALogP 2.82, HBA 9, HBD 6, PSA 156.91, QED 0.27
Compound (SMILES): CC(C)C(=O)n1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: IFPFNBUYEOKMBV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 337.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 793.73, ALogP 8.15, HBA 11, HBD 0, PSA 128.71, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2cccc(Cl)c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: CNAYAKXYBJMIQM-YIWRBZKQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 517.97, ALogP 0.5, HBA 11, HBD 5, PSA 185.87, QED 0.25
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cn3)cc21
InChIKey: BAGASQKXXGRLMZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 753.66, ALogP 7.28, HBA 11, HBD 0, PSA 120.87, QED 0.13
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)cn3)CC2)cc1
InChIKey: ZWIGVNWZHBPXNS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 624.66, ALogP 5.12, HBA 7, HBD 1, PSA 101.07, QED 0.33
Compound (SMILES): NC(=S)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MDRXXGMJEJFONZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 353.49, ALogP 2.72, HBA 3, HBD 2, PSA 58.36, QED 0.81
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: ZHYQBWGBTQAYNU-RERZGLEZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 902.07, ALogP 5.81, HBA 15, HBD 3, PSA 206.11, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)nc1
InChIKey: LZBFLTSXINHWEF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 521.42, ALogP 6.18, HBA 5, HBD 1, PSA 83.89, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CN2C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: PSBBMSRBLRWKFA-VMTNTFKOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-7-amino-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and incubated for 60 mins by fluorescence spectroscopy assay
Measurement: IC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 513.51, ALogP 4.75, HBA 8, HBD 0, PSA 132.89, QED 0.18
Compound (SMILES): O=S(=O)(O)c1ccc(F)c2ncc(I)cc12
InChIKey: ACCPLGNUKZAQJH-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His6-tagged TET2 (unknown origin) expressed in Escherichia coli assessed as reduction in hmC and fC levels preincubated for 30 mins followed by Fe(II) addition and measured after 1 hrs using 5'-CACmCGGTG-3' palindromic oligonucleotide as substrate by MALDI-TOF MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.11, ALogP 2.23, HBA 3, HBD 1, PSA 67.26, QED 0.63
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C4CCCC4)c3)ccc21
InChIKey: WTXNATUVOGQGJL-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.5, ALogP 4.05, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
InChIKey: PZCKLTWSXFDLLP-GMBSWORKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 551.42, ALogP 1.49, HBA 10, HBD 3, PSA 162.32, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: YLIKEOXRYGZUBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.93, ALogP 3.36, HBA 8, HBD 1, PSA 108.63, QED 0.37
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccccc1)C2)c1ccccc1
InChIKey: IVBOAHALWBGVEJ-TZQBRXFOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.45, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc2cc[nH]c2c1
InChIKey: FJPSBRKTGYFARM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.13, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(CS(C)(=O)=O)c2)C1
InChIKey: XVYUTJXUHASOSR-MGPUTAFESA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Antagonist activity at human MRGPRX2 expressed in HEK293 cells co-expressing mouse Galpha15 assessed as inhibition of Cortistatin-14 induced Ca2+ mobilization preincubated for 30 mins followed by Cortistatin-14 addition by FLIPRtetra-calcium mobilization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 582.58, ALogP 3.84, HBA 7, HBD 2, PSA 121.46, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: GKWUHNUTOQPEJK-LWYBVUOESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 714.86, ALogP 1.21, HBA 8, HBD 6, PSA 192.19, QED 0.11
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2C)n1
InChIKey: ITBVWHCXAKEDFM-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 506.56, ALogP 3.44, HBA 9, HBD 0, PSA 92.93, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QIUFAOAULIVUIZ-KCOHYBNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 3016.56
Compound (SMILES): COc1ccc(-c2ccc(CNCC3(N4CCCC4)COC3)o2)cc1Cl
InChIKey: UNCODDMGMDWRTN-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.88, ALogP 3.56, HBA 5, HBD 1, PSA 46.87, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccccc2C)cc1
InChIKey: UEADHQIAAUNLKY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 531.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 349.39, ALogP 3.5, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): CCN(CC)c1ccc2[nH]c(-c3[nH]c(C)c(C(C)=O)c3C)nc2c1
InChIKey: SRNIFZKRBODHFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 289.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 324.43, ALogP 4.22, HBA 3, HBD 2, PSA 64.78, QED 0.69
Compound (SMILES): C[C@H]1CC(=O)c2ccc(Nc3cc4c([C@](C)(N)C5CC5)cnc(OC5CC5)c4cn3)cc2C12CC2
InChIKey: GWYYJSPXAHPDSQ-DEXQXJORSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 468.6, ALogP 5.75, HBA 6, HBD 2, PSA 90.13, QED 0.48
Compound (SMILES): CCn1c(=O)c2c(c3ccc(C)nc31)OC(C)(CCO)CC2C=C(C)C
InChIKey: IOKJCBWLGAJZFW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.47, ALogP 3.7, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): N#Cc1cccnc1N1CCN(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QYSQVRCEVBDIDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.4, ALogP 3.2, HBA 6, HBD 0, PSA 49.64, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: LYKXEPXXGWKVPB-AOIWGVFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 508.62, ALogP 1.74, HBA 7, HBD 3, PSA 143.14, QED 0.4
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCn2ccc3cc(-c4c(C)noc4C)c(Cl)c(c32)C1=O
InChIKey: VLPDHFZWEDPGHA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 466.93, ALogP 4.23, HBA 6, HBD 1, PSA 93.36, QED 0.49
Compound (SMILES): C#CCN(C)CC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: QALJIRHNCVLGTB-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1086.39
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](C[C@H]1COc2c(Cl)cccc21)B(O)O
InChIKey: NVIDCSSIOTZCLS-BBRMVZONSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.62
Compound (SMILES): [2H]C1([2H])CC(c2c[nH]c3cccc(O)c23)C([2H])([2H])N1C
InChIKey: DZKMCQNELDTDGP-GBIJOAKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor assessed as activation of calcium mobilization incubated for 2 mins by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 216.28, ALogP 2.29, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(C)cc(C)c4)cc3C)cc12
InChIKey: NDRCLNIQEVMXFO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 566.7 nM (pChEMBL 6.25)
Descriptors: MW 528.56, ALogP 5.02, HBA 7, HBD 3, PSA 135.05, QED 0.27
Compound (SMILES): COc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: RGUFFFFIJCCRTF-FDVGVURUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1449.41
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GQGKFMVMGJVNPJ-COBAABHWSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1148.46
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: MPJIVKZUCVOHHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 6546 nM (pChEMBL 5.179999828338623)
Descriptors: MW 483.57, ALogP 3.22, HBA 8, HBD 3, PSA 146.16, QED 0.4
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: DZHAARXFORRSFU-WOGDNCAQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OCC(O)CO)c(=O)[nH]1.[Na+].[Na+]
InChIKey: BQYPRDKBDDNOIH-AEUOCKLGSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.29, ALogP -2.41, HBA 10, HBD 6, PSA 206.04, QED 0.23
Compound (SMILES): COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC(OC)CC2)cc1
InChIKey: AHARHHFJZCWJOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.55, ALogP 2.3, HBA 8, HBD 2, PSA 131.11, QED 0.65
Compound (SMILES): Cc1c([C@H](O)CN2CCC3(CC2)CCN(C2=C(F)C(=O)OC2)CC3)ccc2c1COC2=O
InChIKey: HZUIDBPFSMRNIK-HXUWFJFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) by Thallium Efflux assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.5, ALogP 2.61, HBA 7, HBD 1, PSA 79.31, QED 0.72
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)Nc1cccc(O)c1
InChIKey: BSYIQOOKCGQWRE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.27, ALogP 2.3, HBA 4, HBD 2, PSA 67.79, QED 0.9
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCC4)[nH]3)oc12
InChIKey: IIHWPMZRWLVJKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.62, ALogP 7.23, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5ccnn5c4)ccc3C2=O)c1
InChIKey: DLVGTSZDWYUGJU-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.44, ALogP 3.44, HBA 6, HBD 0, PSA 68.96, QED 0.52
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: WGTDTRRECQYDFW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of his-tagged SARS CoV-2 main protease expressed in HEK cells using Boc-Abu-Tle-Leu-Gln-AMC as substrate
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 307.14, ALogP 4.09, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(F)cc2)cc1
InChIKey: MJBVDMJMVQCNRE-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.41, ALogP 2.43, HBA 5, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(Cc4ccc(C(=O)O)cc4)c2)CCC(C)(C)C3)c1
InChIKey: MQBHCXWDRBBXHH-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 769.96, ALogP 7, HBA 9, HBD 3, PSA 162.14, QED 0.09
Compound (SMILES): CCCn1c(=O)c(-c2ccc(C(=O)NCc3cccnc3)cc2)nc2ccc(NC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)cc21
InChIKey: MLJZDBCOWWJHEE-LPLKMGJNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT catalytic domain (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1052.36
Compound (SMILES): N#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCC1CCCCC1
InChIKey: RGDYQVIELSOMJA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 349.39, ALogP 3.14, HBA 5, HBD 2, PSA 107.45, QED 0.75