lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCC(C)F)cc1
InChIKey: LBRGLDUBQFRXTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 259.3, ALogP 1.53, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: AIBZOXIWLFUJES-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.52, ALogP 2.41, HBA 8, HBD 3, PSA 159.06, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)c3c2cnn3C(C)C)cc1OC
InChIKey: IRQHLYUJXMBAOL-IBGZPJMESA-N
Target: Serine palmitoyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUV7
Assay: Inhibition of SPTLC3 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.97, ALogP 4.66, HBA 6, HBD 1, PSA 85.69, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: GGVMIEIIPMPQOR-BYVXLYMMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 558.68, ALogP 2.58, HBA 7, HBD 3, PSA 143.44, QED 0.33
Compound (SMILES): N#CCC(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: AGHJVLOGXMDDNT-NSISKUIASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 476.97, ALogP 3.92, HBA 7, HBD 1, PSA 105.72, QED 0.6
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: SFRNVAHAKLYGTH-UENHJXRBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 284.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 543.63, ALogP 4.18, HBA 8, HBD 3, PSA 138.44, QED 0.31
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2[C@@]2(C)NC(c3ccc(-c4scnc4C)cc3)=NC2=O)C(C)(C)C)on1
InChIKey: TZEXXAFZJBGPFF-YFSFYVHYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 535.67, ALogP 3.84, HBA 8, HBD 2, PSA 120.92, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(O[C@H]5C[C@H](Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
InChIKey: QQVCUSPUMMUFTD-JBVRKRIASA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to his-tagged BRG1 bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1121.42
Compound (SMILES): COC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2c(C)cc(=O)oc12
InChIKey: LYSZJQBPRRDXLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.41, ALogP 2.11, HBA 7, HBD 1, PSA 125.9, QED 0.51
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4cccnc4)c3c2)c1
InChIKey: CSVGJHMOVXFLBC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 321.33, ALogP 4.49, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1[C@H](c3cc([N+](=O)[O-])cc(OC)c3OCC(=O)O)N(C)C(=O)[C@@H]1C)C2(C)C
InChIKey: PGHDTEOXCASCRK-UGAOPGRHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 707.69, ALogP 4.07, HBA 11, HBD 2, PSA 204.51, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(C)cc3nc(OC(F)F)cnc23)cc1
InChIKey: VQEBRBZPGXOBSX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.31, ALogP 4.22, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4cccc(C)c4)cn5C)cc3F)c2cc1OC
InChIKey: TZFAMUMVJZGJNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 563.59, ALogP 6.54, HBA 9, HBD 1, PSA 100.39, QED 0.23
Compound (SMILES): COc1ccc(Nc2cccc(Cl)c2-c2ccccc2)c(C(=O)O)c1
InChIKey: IOVAPCNPVOYVSG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 353.81, ALogP 5.46, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: VVOJECSTVKGBLZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human p300 bromodomain (A1040 to G1161 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 833.87, ALogP 4.52, HBA 12, HBD 4, PSA 210.51, QED 0.06
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccncc34)nn2)nc(N)n1
InChIKey: XHTSDSGJGPCSHD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: NDRHTROVESKHSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 475.34, ALogP 6.94, HBA 4, HBD 3, PSA 98.04, QED 0.3
Compound (SMILES): C#CCCCN(C)CCCS(=O)(=O)CCCC[C@@H]1C(=O)O[C@H]1CCCCCCCCCC
InChIKey: SUOZFKPRCIPXMF-DQEYMECFSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of APT2 (unknown origin)
Measurement: IC50 = 64.44 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.73, ALogP 5.38, HBA 5, HBD 0, PSA 63.68, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3cccc(-c4cccnc4)c3)CC2)cc1)c1cc(=O)c2ccccc2o1
InChIKey: LVZALYGEQDWFCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 635.72, ALogP 6.68, HBA 7, HBD 2, PSA 107.78, QED 0.19
Compound (SMILES): CN/N=C/c1coc2ccccc2c1=O
InChIKey: CSKVNQMICWIARL-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 202.21, ALogP 1.35, HBA 4, HBD 1, PSA 54.6, QED 0.59
Compound (SMILES): Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1
InChIKey: SBOJRGLZMSPLHD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by HTRF assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 615.64, ALogP 6.45, HBA 7, HBD 1, PSA 99.73, QED 0.23
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(c4cccc(Cl)c4)CC3)C[C@@H]21
InChIKey: ZMUQNKRTLPRFGB-HVRBKMHZSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV-1 main protease using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.99, ALogP 2.06, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4[nH]ccc24)C3)C[C@H]1C
InChIKey: KLBIFWNYWTXKPA-KKLQWCBXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells measured after 6 hrs
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 562.16, ALogP 4.41, HBA 6, HBD 1, PSA 71.6, QED 0.47
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIKey: IECGBOMSMXRDNX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.59, ALogP 3.96, HBA 7, HBD 3, PSA 113.83, QED 0.25
Compound (SMILES): COc1ccc2cc1Nc1ncc(Cl)c(n1)NCCCNC2=O
InChIKey: XWEWPASLRUNIIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 333.78, ALogP 2.43, HBA 6, HBD 3, PSA 88.17, QED 0.74
Compound (SMILES): Cc1cc(-n2cc(CN3CC(c4ccc5c(c4C)COC5=O)NCC3C)cn2)ncc1C#N
InChIKey: AAWRZXNVPSFVQM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Electrophysiology Assay: The coverslip plated with cells was placed in the experiment chamber perfused with bath solution composed of (in mM): 135 NaCl, 5 KCl, 2 CaCl2, 1 MgCl2, 10 HEPES, 5 Glucose (pH 7.4). Patch pipettes with resistance between 2-5 Megaohms, when filled with a solution containing (in mM): 135 KCl, 1 EGTA, 1 MgCl2, 10 HEPES, 2 Na2ATP (pH 7.3), were used to form gigaseals. The cells were voltage clamped at −75 mV in whole-cell configuration using an Axopatch 200b or Multiclamp 700b (Molecular Devices) amplifier controlled by pClamp Software (Molecular Devices). The current was recorded by applying a voltage step to −120 mV every 10 seconds. For each compound, 4-6 concentrations were applied for 3-8 minutes in a successive manner starting with the lowest concentration. At the end of the experiment, the cells were perfused with bath solution containing 2 mM Ba2+ to isolate the contribution of hROMK current.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.52, ALogP 2.96, HBA 8, HBD 1, PSA 96.07, QED 0.62
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)C(F)(F)C1
InChIKey: ZJTHRAYTYMYRHI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.43, ALogP 2.84, HBA 9, HBD 3, PSA 145.17, QED 0.44
Compound (SMILES): COc1ccc2cc1Nc1ncc(Cl)c(n1)NCCCCNC2=O
InChIKey: UQGUORQZEYGYQQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.81, ALogP 2.82, HBA 6, HBD 3, PSA 88.17, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)c2ccccc2)cc1
InChIKey: XJUDAGDBPIZYDX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 418.54, ALogP 4.66, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@H]1CN
InChIKey: JDGZRTHGAFEKRT-NYDCQLBNSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](CO)[C@@H]1C(=O)O
InChIKey: CQOQGFPPQJNODN-STGXQOJASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at rat mGlu3
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 189.17, ALogP -1.66, HBA 4, HBD 4, PSA 120.85, QED 0.42
Compound (SMILES): CN(CCN)Cc1ccccc1OC1CCC(C)(C)CC1.Cl.Cl
InChIKey: YBPDJOTZQPYLIY-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 290.45, ALogP 3.42, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): COC(=O)[C@H](CCC(N)=O)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: NLAHYDBTYVLVBS-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.44, ALogP 2.32, HBA 5, HBD 2, PSA 103.42, QED 0.45
Compound (SMILES): CC(C)C[C@@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ZUSGWUPZVRFBOU-PKTZIBPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 100.54 nM (pChEMBL 7)
Descriptors: MW 483.01, ALogP 3.28, HBA 3, HBD 4, PSA 103.09, QED 0.32
Compound (SMILES): CN(c1cc(Cl)nc(OCCC(=O)O)n1)c1cccc2c1CCC2
InChIKey: ZUFKAOLPLRQYBW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.8, ALogP 3.24, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WJNQYGMZQYSMPK-NEPFKXFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 954.23, ALogP 1.66, HBA 10, HBD 10, PSA 291.19, QED 0.03
Compound (SMILES): CN1CC(C)([C@](O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: JFOMYMQQAYLFEE-SFHVURJKSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.81, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CC1(C)CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2ccccc21
InChIKey: YHIRVAZNBUWSQH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.83, ALogP 3.8, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CCc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: HPSRIPSARSRQLJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.5, ALogP 1.82, HBA 6, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): OCC(Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: OYVBBBNYTNSCKF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIKey: GJWQQIAKNLOZBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 5.14, HBA 2, HBD 2, PSA 48.13, QED 0.5
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VEHUIWKMCBAZHU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 897.39, ALogP 5.85, HBA 12, HBD 4, PSA 213.65, QED 0.09
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CCCNC2)n1
InChIKey: XMWUCMFVDXDRDE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 601.13, ALogP 6.41, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): O=c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)oc2cc(O)cc(O)c12
InChIKey: ARBMYWNALBXGEJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC16:0 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.39, ALogP 5.01, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): C[C@H]1CN(C)CC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-GMWJYZTKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using AMMC as substrate incubated for 40 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: SPKBOJGYXDDTFQ-JGTVIKBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1053.32
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCC(=O)c3ccco3)cc2)C(=O)N1
InChIKey: LUJOIDGTISMCRJ-HNQUOIGGSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidation using IsdA64-323 as substrate preincubated for 20 mins followed by substrate addition and measured after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 366.33, ALogP 1.85, HBA 6, HBD 2, PSA 114.71, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(c4ccccc4)CCCC3)C[C@@H]21
InChIKey: KOUVVHAGIUSYCU-ZONLJJFTSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV-1 main protease using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 465.59, ALogP 2.19, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
InChIKey: RBOAUACOQMQNBF-ROUUACIJSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 588.59, ALogP 4.8, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)CC1
InChIKey: IMWRFRPSOKMRBR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 518.58, ALogP 5.44, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: NLDHJQFTOZAGEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471.59, ALogP 4.93, HBA 7, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): CCCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: JNJNPGMSRQFTBO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 290.41, ALogP 1.47, HBA 4, HBD 2, PSA 47.61, QED 0.62
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)NCCc3ccccc3)nc2c1
InChIKey: PZVOKPYIPLOWFN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.5, ALogP 3.96, HBA 5, HBD 1, PSA 75.01, QED 0.59
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(C#N)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: UTPPAOMSIMPNEQ-UHCXJUERSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.66, ALogP 2.95, HBA 9, HBD 4, PSA 144.3, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Br)cccc1-c1ccccc1
InChIKey: VCVXRNQRXUDZPL-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 752.67, ALogP 4.74, HBA 8, HBD 4, PSA 162.17, QED 0.13
Compound (SMILES): O=C1Nc2cccc(NS(=O)(=O)c3ccccc3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: DJZCRVDHSGEMGO-WJDWOHSUSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.46, ALogP 3.86, HBA 4, HBD 3, PSA 103.95, QED 0.44
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)N3CCCCC3)cc2)n2nc(-c3cccnc3)nc2n1
InChIKey: SUPMLHMLAXOTMO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Mixed type of inhibition at human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.49, ALogP 3.86, HBA 7, HBD 1, PSA 88.31, QED 0.55
Compound (SMILES): c1nc(N2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIKey: OHUONWFTNNBSGE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.46, ALogP 2.29, HBA 6, HBD 1, PSA 66.51, QED 0.75
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(NC(C3CC3)C(F)(F)F)nc21
InChIKey: UXQRKLKOTWVRMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.36, ALogP 2.84, HBA 8, HBD 3, PSA 106.57, QED 0.63
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3(CC(CN4CCCC4c4ccccc4C4CC4)C3)C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ASUKKSOJMDBKGX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 846.02, ALogP 8.15, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): Cc1cc(C)cc(Oc2ccc3nc4c(c(N)c3c2)CCC4)c1.Cl
InChIKey: JDHCQMWOJIKDFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 304.39, ALogP 4.71, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1nc(N)ncc1F)c1nccs1
InChIKey: JLVYDEFCMFWPOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 385.43, ALogP 1.65, HBA 9, HBD 2, PSA 105.98, QED 0.65
Compound (SMILES): CNc1ccccc1[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: IEGQKPLLXDFDTG-RRRALXMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 215.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 486.66, ALogP 5.13, HBA 5, HBD 1, PSA 42.96, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)C(=O)C(CN2CCOCC2)CC3)cc1
InChIKey: FMSIPPLGBUEFFU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 451.5, ALogP 3.03, HBA 6, HBD 2, PSA 83.8, QED 0.46
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)cc4c3)n2)cc1
InChIKey: QIAFMKQJWAZOHG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.56, ALogP 4.43, HBA 7, HBD 3, PSA 87.11, QED 0.28
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccnc1
InChIKey: JQXGILULPQSOFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 3.89, HBA 6, HBD 1, PSA 75.8, QED 0.44
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(C3=CCCCC3)cc12
InChIKey: UOXRVVRFODOLDI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.47, ALogP 4.93, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: XZWYTXMRWQJBGX-VXBMVYAYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1012.98
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N)n1
InChIKey: LLISNLCESBAQMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518, ALogP 5.83, HBA 7, HBD 2, PSA 120.09, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: LDKZSEHLTPVTOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 569.46, ALogP 2.95, HBA 6, HBD 2, PSA 144.07, QED 0.38
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1N1CCOCC1)NC(=O)C2=C(C)C
InChIKey: YVSVMJAYJDNCLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.53, ALogP 3.08, HBA 6, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(N)=O)C(C)(C)C
InChIKey: GUKNUEUZZWTGKC-OUJCMCIWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 561.05, ALogP 2.17, HBA 5, HBD 4, PSA 141.83, QED 0.39
Compound (SMILES): CC1=C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc2C1=O
InChIKey: WLPAYJCCUAJKHG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using aminoluciferin-conjugated histone 4 derived acetylated lysine peptide as substrate incubated for 30 mins by bio-luminogenic assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.46, ALogP 3.96, HBA 5, HBD 3, PSA 101.29, QED 0.55
Compound (SMILES): NCC(=O)NCCCCCCn1ccc(-c2ccccc2)n1
InChIKey: BRODOXNSJBBCDX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 2.19, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1
InChIKey: GUEJZWXGBCRYON-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 386.43, ALogP 1.4, HBA 5, HBD 4, PSA 138.17, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: UCZYGIOWULGKMQ-GDAVRZBZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 3.005 nM (pChEMBL 8.520000457763672)
Descriptors: MW 3971.41
Compound (SMILES): COc1c(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: JBCXXUVFXLIXHW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 445.44, ALogP 4.17, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCOCCOCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: YQOHYTXKTLRHMU-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) by fluorescence polarization method
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 863.99, ALogP 2.97, HBA 14, HBD 4, PSA 223.37, QED 0.13
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1
InChIKey: UMKLFWMQTDMELK-SFHVURJKSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.99, ALogP 4.05, HBA 6, HBD 2, PSA 57.62, QED 0.51
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: HGYYXDPUEOZNCE-HKBWDPEPSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.5, ALogP 3.76, HBA 4, HBD 4, PSA 112.9, QED 0.49
Compound (SMILES): CCOc1cccnc1Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1
InChIKey: BFXQKBUFKIVUSI-YWWLGCSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.54, ALogP 4.97, HBA 4, HBD 2, PSA 88.52, QED 0.44
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1
InChIKey: LEYOSCNUWPITBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 361.11, ALogP 3.83, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)nc4)c3)cc2C(F)(F)F)CC1
InChIKey: WXTPIRWETKOHAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) expressed in Sf9 cells by enzymatic assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 495.51, ALogP 2.87, HBA 7, HBD 2, PSA 100.27, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccccc1
InChIKey: OAWVKIQYQFVTIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 56340 nM (pChEMBL 4.25)
Descriptors: MW 367.45, ALogP 4.66, HBA 2, HBD 3, PSA 56.92, QED 0.49
Compound (SMILES): CCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: KBNQDACHNKIYHV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 276.38, ALogP 1.08, HBA 4, HBD 2, PSA 47.61, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CC[C@H](O)C1
InChIKey: JWRDCAOHIWONRC-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.62, ALogP 3.69, HBA 7, HBD 3, PSA 104.03, QED 0.45
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: HXZKZGJKVZUSRL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 555.56, ALogP 3.1, HBA 8, HBD 2, PSA 120.3, QED 0.34
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(-c4cnnn4CCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)oc12
InChIKey: DTIKWHQPZZTVNN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 785.81, ALogP 5.94, HBA 13, HBD 1, PSA 181.39, QED 0.08
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(C)cc(C)c2OC)cc(B(O)O)c1)C1CCCCC1
InChIKey: XNRLMLGEMQLRMX-JOCHJYFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.39
Compound (SMILES): CCN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(=O)NC5=O)nn34)cc2F)CC1
InChIKey: PUCCPIPNBMSAGL-UNOMPAQXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.52, ALogP 3, HBA 8, HBD 1, PSA 82.84, QED 0.61
Compound (SMILES): CC1(N)CCN(C(=O)c2ccc(Sc3cccc(Cl)c3Cl)o2)CC1
InChIKey: QIRSWHWANMQORU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 assessed as equilibrium dissociation constant at 2 uM by Grating-Coupled Interferometry
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.32, ALogP 4.69, HBA 4, HBD 1, PSA 59.47, QED 0.83
Compound (SMILES): Oc1ccc(CCC2CCC(c3ccc(O)cc3)CO2)cc1
InChIKey: CZAHCAZTHZRDDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human Neutrophil preincubated with compound for 15 mins followed by A23187 addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.38, ALogP 3.99, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc(-c5ccccn5)cc4)n3c2)cc1)N1CCOCC1
InChIKey: SZNGEDFUMBLMIN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 460.54, ALogP 5.2, HBA 5, HBD 0, PSA 59.73, QED 0.37
Compound (SMILES): C[Si](C)(C)n1c(=S)c(=P(c2ccccc2)(c2ccccc2)c2ccccc2)/c1=N/c1ccccc1
InChIKey: MXXBWRVPODLHFU-YCNYHXFESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 ~ 41 nM (pChEMBL 7.38700008392334)
Descriptors: MW 508.7
Compound (SMILES): Cc1cc(S(C)(=O)=O)nc(F)c1Oc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: FKNFARLKXXGKTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 444.45, ALogP 2.12, HBA 11, HBD 2, PSA 150.8, QED 0.44
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KFCMSOTXPCQCBG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 524.61, ALogP 6.4, HBA 5, HBD 2, PSA 71.03, QED 0.3
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC(N3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: XMMPMEMOIBXWRN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 805.89, ALogP 5.11, HBA 11, HBD 1, PSA 145.98, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JUYOZROTQMSUOP-PVEPTXAXSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Binding affinity to recombinant human pyruvate carboxylase assessed as dissociation constant by SPR analysis
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 878.15, ALogP 4.14, HBA 13, HBD 7, PSA 213.7, QED 0.06