lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCC2(CNC2)C1.O=C(O)C(F)(F)F
InChIKey: OYEFMGYFBXXDDZ-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 596.78, ALogP 4.46, HBA 6, HBD 2, PSA 93.8, QED 0.38
Compound (SMILES): COc1c(Br)cc(C/C(=N\O)C(=O)NCCc2nc(N)[nH]c2C(O)(Cc2cc(Br)c(OC)c(Br)c2)C(=O)NCCc2cnc(N)[nH]2)cc1Br
InChIKey: RITSJCBANBRVPC-RYYXGZFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using butyrylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 935.27, ALogP 3.89, HBA 11, HBD 8, PSA 238.88, QED 0.05
Compound (SMILES): O=c1cc(Cc2ccccn2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: LZYYWBOXFIGVBQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated human whole blood assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by HTRF assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 398.47, ALogP 3.12, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc(C(F)(F)F)ccc4Cl)ccc3o2)cc1
InChIKey: HXPHKLYYLDGHDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.84, ALogP 6.98, HBA 3, HBD 1, PSA 55.13, QED 0.37
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MBSHKVNYSLCFBI-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 386.65
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(N3CCOCC3)cnc21
InChIKey: FKGXPIQMSCNIPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.42, ALogP 1.26, HBA 8, HBD 3, PSA 132.52, QED 0.62
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: FTIGDJCVLXFSBP-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 620.52, ALogP 6.37, HBA 5, HBD 4, PSA 113.68, QED 0.23
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: LDNZZSMPSRDFMJ-SHTJZPIOSA-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 cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1033.09
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3)nc3[nH]ncc23)n[nH]1
InChIKey: CTKWGPSDOQLVKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 395.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.35, ALogP 2.88, HBA 6, HBD 4, PSA 107.2, QED 0.45
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: LWGJMWHSNQUWKR-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of ATP by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.82, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/C2CC2)cc1
InChIKey: TVQYWZTYAZHMDX-BNWMUQOKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 65.95 nM (pChEMBL 7.179999828338623)
Descriptors: MW 642.8, ALogP 2.88, HBA 6, HBD 5, PSA 169.29, QED 0.14
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4ccccc4)oc23)c1
InChIKey: WBVRFBWOVKHFHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.56, ALogP 6.3, HBA 6, HBD 1, PSA 90.54, QED 0.26
Compound (SMILES): Cc1nc(-c2cnc(NC3CC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: SIRQRDSFAAUTAY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 415.46, ALogP 3.3, HBA 8, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)nc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: VZYKJKLYVQMMMF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 5378 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.29, ALogP 2.27, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): COc1cc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: OANLKDACTIRKTE-HITUISKBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CHO-K1 cell membrane measured after 1 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 790.91, ALogP 5.99, HBA 11, HBD 5, PSA 171.68, QED 0.06
Compound (SMILES): O=C(Nc1cccc(O)c1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: JJUPLPWLNINRPU-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 307.69, ALogP 3.6, HBA 4, HBD 3, PSA 104.5, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2nncc2-c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: XHTKEWSTFBVAFG-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 557.32, ALogP 2.78, HBA 10, HBD 3, PSA 131.34, QED 0.32
Compound (SMILES): Fc1ccc2[nH]cc(CNCC3(N4CCCC4)COC3)c2c1
InChIKey: HEITYUGSTZMVQI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 303.38, ALogP 2.26, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
InChIKey: PIYDGHWVVUCTNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 508.53, ALogP 3.5, HBA 7, HBD 1, PSA 87.38, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C=O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YKMUNIWGEDHADR-MNMFQCECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.55, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): C[N+]1(C)CCC[C@@H]1COc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RCXIROMSFPNTIA-YFTZVAJPSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIKey: WBAUABWXAYXASI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and measured by fluorometric assay
Measurement: IC50 = 92.54 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.47, ALogP 3.58, HBA 5, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): COc1cc(C(=O)N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DMUZVZSTTXCLPB-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 571.69, ALogP 2.51, HBA 10, HBD 1, PSA 100.62, QED 0.49
Compound (SMILES): NC1=NC(c2ccc(F)cc2)CC(=O)N1
InChIKey: WDWGKCXMGPQXJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta incubated for 30 mins using prephosphorylated polypeptide as substrate in presence of ATP by Kinase-Glo reagent based luminescent assay
Measurement: IC50 = 14670 nM (pChEMBL 4.829999923706055)
Descriptors: MW 207.21, ALogP 0.7, HBA 3, HBD 2, PSA 67.48, QED 0.71
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(CCCN(C)C)c3)n2)c1Cl
InChIKey: RHLRQFRHMLTKDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 544.45, ALogP 4.89, HBA 11, HBD 2, PSA 115.14, QED 0.27
Compound (SMILES): CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2
InChIKey: KSQQGMXBOLHOQA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 605.07, ALogP 6.78, HBA 8, HBD 2, PSA 82.62, QED 0.27
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(C#N)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: UVIYIHKXWCQBNH-KPZWWZAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.35, ALogP 3.05, HBA 7, HBD 1, PSA 97.17, QED 0.76
Compound (SMILES): O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
InChIKey: KOZGEDUWAQFVAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to biotinylated human NSD2 PWWP1 domain (208 to 368 residues) expressed in Escherichia coli BL2I (DE3) cells assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 443.46, ALogP 2.86, HBA 6, HBD 2, PSA 113.52, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCCCCc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FGCOMKWNQBEEQO-NUJRNOJUSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3392.99
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCNCC4)cc3n2)cc1
InChIKey: PPISMDGZKQTGNI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 308.39, ALogP 2.42, HBA 5, HBD 1, PSA 41.8, QED 0.81
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: CSOFPCYTTPOYRD-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of ATP by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.97, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COCCC(=O)N[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: MOPGMSWMRUESSB-HZPDHXFCSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.4, ALogP 3.61, HBA 8, HBD 2, PSA 106.85, QED 0.39
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc(O)cc3O)ccc12
InChIKey: LXXZIOLLXUZZEJ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine PLA2G1B
Measurement: IC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 292.29, ALogP 2.86, HBA 4, HBD 3, PSA 77.73, QED 0.5
Compound (SMILES): O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccccc1
InChIKey: ITYLIHBJQIGSFJ-PKOBYXMFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 279.38, ALogP 4.6, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): NCC1CN(c2c(-c3nc4c(F)cc(F)cc4[nH]3)cncc2-c2ccccc2F)C1
InChIKey: IBKMMRIGTODZNO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.42, ALogP 4.1, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: KZTLYWHETNSNMZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from human recombinant S1PR1 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.97, ALogP 3.12, HBA 9, HBD 2, PSA 129.89, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)nc2)CC1
InChIKey: PUWXPMFEDYRLTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.39, ALogP 4.15, HBA 8, HBD 2, PSA 87.38, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VKGNKQJDJRAOGD-FCCDFKFJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 desuccinylase activity (unknown origin) incubated for 5 mins by HPLC based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 733.85, ALogP -5.32, HBA 11, HBD 14, PSA 352.31, QED 0.02
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C(F)(F)F)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: YXJORAFRRFTOMV-MSOLQXFVSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.98, ALogP 3.55, HBA 6, HBD 2, PSA 90.46, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OCCCCN(CNCc1ccccc1)CNCc1ccccc1
InChIKey: SRWMCJXGMSTNHF-XUTLUUPISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE incubated for 15 mins using using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 618.82, ALogP 6.25, HBA 6, HBD 2, PSA 66.07, QED 0.08
Compound (SMILES): CCCNCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: NKZUCJQAXWLRQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 23350 nM (pChEMBL 4.630000114440918)
Descriptors: MW 512.49, ALogP 5.38, HBA 8, HBD 3, PSA 114.2, QED 0.24
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(CCCCCCCCC(=O)NO)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: MQRXOGKDTOZIRP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 729.97, ALogP 5.66, HBA 9, HBD 4, PSA 143.13, QED 0.08
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CC[C@H](c3ccncc3)C[C@H]2C)c1
InChIKey: VZCZWMCVWVMSHB-MDZRGWNJSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 353.47, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): CC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: DBTXTRWBTMBPLO-INNPVCQVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR 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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.7, ALogP 3.46, HBA 10, HBD 2, PSA 124.44, QED 0.45
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FHLUCGJGEKUBEX-LPOYZYTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 486.66, ALogP 4.45, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): CC[C@@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: FVTPBHZOUZEZIV-NRSPTQNISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: PXXWACMKUYEVOD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 289.4, ALogP 3.38, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(CNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)cc2)C(C)(C)C)cc1
InChIKey: PJYZWCPLYVFKHH-PNWJTEEHSA-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 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1060.21
Compound (SMILES): COc1cccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: BXIXAVMJHWVWHC-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 457.49, ALogP 0.86, HBA 11, HBD 4, PSA 144.01, QED 0.4
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2cc(Cl)ccc2n1Cc1ccc(F)cc1
InChIKey: QPCNZMHUJZKEPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and measured by fluorometric assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 445.93, ALogP 5.94, HBA 2, HBD 2, PSA 49.82, QED 0.33
Compound (SMILES): O=C(NCCCCCCCCO)[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: IGZJYORSGJZWAJ-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 921.15, ALogP 5.53, HBA 7, HBD 5, PSA 177.25, QED 0.07
Compound (SMILES): CCN(C(=O)Cc1cccc(OC)c1)C1CCCc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc21
InChIKey: XSUFQYDPVJKPPD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 655.82, ALogP 6.34, HBA 6, HBD 1, PSA 105.25, QED 0.2
Compound (SMILES): NCC(=CF)COc1ccccc1
InChIKey: QECALCOIXVDTFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): C=CC(=O)N(CC#N)CCCCCCCCCCCCCC
InChIKey: RIIUZCPEMOKUSJ-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIJ5
Assay: Inhibition of human myc-His6-tagged zDHHC2 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 30 mins followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 306.49, ALogP 5.23, HBA 2, HBD 0, PSA 44.1, QED 0.24
Compound (SMILES): O=C(c1ccc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc23)cc1)N1CCCC1
InChIKey: BDSZDRUCZASOJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 467.57, ALogP 4.36, HBA 5, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): O=C(CCCCn1cc(-c2ccc3ncnc(Nc4ccccc4F)c3c2)nn1)NO
InChIKey: GFQVWAVVNKSCBU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.44, ALogP 3.45, HBA 8, HBD 3, PSA 117.85, QED 0.23
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: SDZIRXZVVVJXPI-KRXBUXKQSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 349.26, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): CCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SRGXDTXRRBRWOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 341.41, ALogP 2.1, HBA 7, HBD 2, PSA 111.38, QED 0.78
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCN4CCNCC4)c3)nc2)c1F.Cl.Cl.Cl
InChIKey: NCPIYNGRJGPLEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 475.5, ALogP 2.2, HBA 10, HBD 2, PSA 98.59, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1.Cl.Cl
InChIKey: XRYVFZXIDAULKH-NVJADKKVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 315.38, ALogP 1.11, HBA 3, HBD 4, PSA 121.08, QED 0.36
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4ccncc4)cc3)c2c1
InChIKey: JUGPLHHOVRZBPQ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.32, ALogP 4.26, HBA 4, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2c1C(=O)c1ccccc1C2=O
InChIKey: JYOOEVFJWLBLKF-HOTGVXAUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-xL assessed as inhibition constant incubated for 15 mins by competition fluorescence polarization assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 423.51, ALogP 2.39, HBA 7, HBD 3, PSA 94.2, QED 0.43
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC(F)(F)F)CC1
InChIKey: RHKPPVHTMFAZBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: XIVYJTCFSYEQHS-JMAPMMMHSA-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 770.97, ALogP 2.48, HBA 8, HBD 6, PSA 192.19, QED 0.1
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(C)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: PRFKZZKBOMGITD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1Cl
InChIKey: NASZVFZPSYLRIT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to full length androgen receptor (unknown origin) assessed as dissociation constant at 5 uM measured after 15 mins by biolayer interferometry assay
Measurement: Kd = 20480 nM (pChEMBL 4.690000057220459)
Descriptors: MW 355.76, ALogP 3.11, HBA 5, HBD 1, PSA 83.6, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(C(Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIKey: AMHUBFWCCMLLCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) by FISH assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 541.65, ALogP 4.07, HBA 7, HBD 3, PSA 101.14, QED 0.29
Compound (SMILES): CCOC(=O)[C@@H]1CCCN1CC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: ZUMVIVDTGQWDNG-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.59, ALogP 2.53, HBA 9, HBD 2, PSA 119.09, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: FJQCNFJINBOEFR-ZYCYQRPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 3839.32
Compound (SMILES): CNS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ANFYGBIYXQAXBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 1.4, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cccc(Oc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ACLGRUHBHYSZNM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 604.1, ALogP 6.83, HBA 7, HBD 2, PSA 83.92, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(-c3ccc(CN4CCC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: RPORJXUOCPWXIH-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.51, ALogP 4.14, HBA 5, HBD 1, PSA 71.25, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: KDGVXVFAKARKMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.54, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): CCc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: MRIKKSSTVCDDDZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of human TASK-3 expressed in Xenopus laevis oocytes assessed as inhibition of channel current at +40mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 344.41, ALogP 4.75, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC5CC5)CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: ADFZKKWKESWUFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) by ELISA method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.94, ALogP 3.79, HBA 6, HBD 3, PSA 132.64, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3cccc4ccccc34)CC2)ccn1
InChIKey: MMIABLSMKGWQKD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro (1563 to 1878 residues) extracted from Escherichia coli Rosetta 2 (DE3) cells by Fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.53, ALogP 4.33, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)cc4)cn3)cc2)c1
InChIKey: HPJLQUVYLPKVEH-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.51, ALogP 2.87, HBA 6, HBD 2, PSA 90.76, QED 0.46
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: MAGALRRMBKHPFW-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 622.75, ALogP 2.46, HBA 7, HBD 5, PSA 175.94, QED 0.16
Compound (SMILES): Nc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1
InChIKey: VTQQCZZTFNFGNX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 366.88, ALogP 5.21, HBA 5, HBD 2, PSA 63.83, QED 0.38
Compound (SMILES): COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: FDSPSLJTTWLHQY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.65, ALogP 4.2, HBA 9, HBD 4, PSA 120.87, QED 0.15
Compound (SMILES): CCc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1
InChIKey: IOUKDZJLQHTCMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 311.38, ALogP 2.75, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: ZVOOAXPWRCTVBL-JNHPPFJCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1094.07
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Br)c(F)c1
InChIKey: VEESSMHTAMEHGS-SVGQVSJJSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(OCC)cc2)(c2nnn[nH]2)CC1
InChIKey: RCZFXPVJBOKQCM-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of GST-tagged human TET1 (583 to 633 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: WUWLXWFJLOLHNT-WLSFMUJOSA-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 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 769.94, ALogP 1.73, HBA 8, HBD 6, PSA 215.05, QED 0.1
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: RZLWHPODUZRQFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.49, ALogP 5.41, HBA 3, HBD 2, PSA 61.44, QED 0.23
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H]5OC[C@]4(CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: QVRQLTUWZRADAJ-AUKZECBWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 718.56, ALogP -0.06, HBA 20, HBD 6, PSA 278.19, QED 0.12
Compound (SMILES): COc1ccc(-c2noc(-c3cc(Cl)c(F)cc3-n3cncn3)n2)cc1OC
InChIKey: CPGSXQOOSQVSOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 401.79, ALogP 3.79, HBA 8, HBD 0, PSA 88.09, QED 0.5
Compound (SMILES): CC1CCC(C(=O)NCC(F)(F)F)CN1N(C)c1ncnc2[nH]ccc12
InChIKey: NOGBDAPCOXYEMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1996.9 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.38, ALogP 2.09, HBA 5, HBD 2, PSA 77.15, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
InChIKey: YOZBUHUOLALVBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.46, ALogP 2.51, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): Nc1nccc(-c2sc(C3CCCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: WMXXTMFNQQZVTB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 546.6, ALogP 4.88, HBA 8, HBD 3, PSA 122.89, QED 0.31
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: YTJRGAPMTDBXIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1322.36
Compound (SMILES): CCc1nc(C(N)=O)c(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1CN1CCOCC1
InChIKey: LFADPAKTJDMCEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 autophosphorylation in human RS4-11 cells measured after 2 hrs by Western blot analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 551.74, ALogP 1.79, HBA 9, HBD 1, PSA 100.29, QED 0.5
Compound (SMILES): O=C(O)/C=C1\CCCc2c(Br)cccc2C1O
InChIKey: AHZYZMPKGPEHRF-BQYQJAHWSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: ASBJYAZYFSRQAB-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major 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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.46, ALogP 2.84, HBA 8, HBD 2, PSA 123.91, QED 0.47