lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)cc1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZOCNWHHIHBEBLG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 308.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.53, ALogP 5.31, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): COC[C@H](NS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O
InChIKey: LTERDQPAPZBVNO-NSHDSACASA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.38, ALogP 0.25, HBA 8, HBD 4, PSA 167.3, QED 0.41
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(C(=O)O)cc4)c2)CCC(C)(C)C3)c1
InChIKey: YSLRINSZFQWKIF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 755.94, ALogP 6.94, HBA 9, HBD 3, PSA 162.14, QED 0.1
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCCc1ccccc1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: GBMJCOVGCYKJNX-WUFINQPMSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 680.88, ALogP 8.88, HBA 7, HBD 0, PSA 95.97, QED 0.21
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2ccccc2n1
InChIKey: GCFJQRXCNZVCNH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 653.99 nM (pChEMBL 6.179999828338623)
Descriptors: MW 482.54, ALogP 5.14, HBA 8, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1CN(CCSc2cccs2)CCN1CCCc1c(F)cnc2ccc(OC)cc12
InChIKey: BUXNBSZOVPKMSP-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.67, ALogP 4.33, HBA 8, HBD 0, PSA 54.9, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2C(=O)Nc2ccccc2)cc1
InChIKey: YMXRIOUDLUGPJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 512.54, ALogP 1.54, HBA 8, HBD 5, PSA 173.5, QED 0.25
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: DUGKWSLUPDXHDO-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.52, ALogP 2.78, HBA 6, HBD 2, PSA 89.07, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCC(=O)NO)c2)o1
InChIKey: KLGPVKAUWJSGET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 450.5, ALogP 3.47, HBA 9, HBD 3, PSA 141.32, QED 0.19
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cn3)n2)cc1C(F)(F)F
InChIKey: SAZZKYGKRMKAHK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 389.31, ALogP 3.48, HBA 5, HBD 1, PSA 83.6, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)NCc1cccc(O)c1
InChIKey: WJXSLXGZJHNONI-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.85, ALogP 5.03, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(OC)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: SWYVHUMZUHLENS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.59, ALogP 4.72, HBA 7, HBD 1, PSA 76.82, QED 0.37
Compound (SMILES): CCc1nnc2c(Nc3ccc(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)cc3)nc3ccccc3n12
InChIKey: IFPNFAIDTHYHMR-XNTDXEJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged EGFR (unknown origin) assessed as phosphorylation level using biotinylated peptide as substrate in presence of ATP by HTScan EGFR kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 509.57, ALogP 5.51, HBA 9, HBD 1, PSA 99.87, QED 0.21
Compound (SMILES): COCCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
InChIKey: ZHUYJZKQBPLPDK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 385.51, ALogP 2.55, HBA 5, HBD 1, PSA 55.73, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc2c(c1)nc(SC(Cc1ccccc1)C(=O)N1CCOC1=O)n2Cc1ccccc1
InChIKey: GGHIAEYQUVFTGR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 513.66, ALogP 6.06, HBA 6, HBD 0, PSA 64.43, QED 0.28
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(Cl)ccc1Cl
InChIKey: LCIXYMRGHKXHNQ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 426.71, ALogP 6.33, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: JDHVABVRILQXEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.56, ALogP 4.6, HBA 4, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCC1
InChIKey: AOTFCXHSBXYTQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate incubated for 2 hrs by kinase-glo luminescence assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 432.12, ALogP 4.21, HBA 5, HBD 1, PSA 89.31, QED 0.43
Compound (SMILES): CC1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)c3ccccc3[n+]2C)CC1.[I-]
InChIKey: RIBDYWCONLWNIE-UHFFFAOYSA-M
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.56, ALogP 5.14, HBA 2, HBD 0, PSA 10.36, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: RRTBKPAJZZSWKG-PRKMUNIXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 976.15, ALogP -0.39, HBA 13, HBD 9, PSA 344.69, QED 0.05
Compound (SMILES): Nc1nccc(-c2sc(C3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: SQCVSCOLOVRLEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 548.57, ALogP 3.73, HBA 9, HBD 3, PSA 132.12, QED 0.33
Compound (SMILES): Cc1ccc2ccc(N[C@H]3CC[C@H](CNc4ncc(C(O)C(=O)NC5COC5)cn4)CC3)nc2c1Cl
InChIKey: KOARQGOVIZFIQY-YHMAVIRVSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human G-401 cells assessed as reduction in H3K27 methylation incubated for 48 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 511.03, ALogP 3.62, HBA 8, HBD 4, PSA 121.29, QED 0.36
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: VNYWXAMJQYWVAE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 879.42, ALogP 5.88, HBA 13, HBD 5, PSA 207.3, QED 0.06
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4ccncc34)nc2-c2ccccc2)cc1
InChIKey: LPWBLHSLYDRHQV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 363.42, ALogP 4.67, HBA 4, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)Cc2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZUMNRPNLIQHEKU-PSSZCNAGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 3072.58
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: BCLXVHJHHBULCV-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 244.69, ALogP 3.35, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cc(F)cc(F)c1
InChIKey: ZEEOXLPFSJJQMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.39, ALogP 5.08, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): CCN(C(=O)[C@@H]1COC(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1ccc(F)c(Cl)c1
InChIKey: CTICKPCDMXRDQN-HNNXBMFYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 445.8, ALogP 4.58, HBA 4, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(C2CCCCC2)n1
InChIKey: XEJLXCLGQJMHLI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 393.31, ALogP 5.76, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: JBPWJPNLAGHYOY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.47, ALogP 3.05, HBA 8, HBD 2, PSA 120.26, QED 0.63
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GZLKEWKXXDOJMT-ZYWWQZICSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 664.72, ALogP 1.56, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCN(C)CC5)c4)c4ccccc43)cn12
InChIKey: UFPGZZSQHJAWBE-VEYDHLCMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 734.95, ALogP 5.81, HBA 12, HBD 2, PSA 125.91, QED 0.19
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: KWLQOVHDALHTOO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cell using fluorogenic HDAC class 2a substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.87, ALogP 3.4, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: LPSKTSOPBVWZOV-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.51, ALogP 4.4, HBA 6, HBD 1, PSA 71.86, QED 0.46
Compound (SMILES): Fc1ccc(OCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: ZEIHPRCBTJDZTL-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.42, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)cc3C)[C@H](C)C2)cn1
InChIKey: OJXUXNMBYAVBNZ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 509.56, ALogP 3.57, HBA 9, HBD 0, PSA 89.27, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)N(CC(C)O)C(=S)NC1c1ccccc1
InChIKey: VPCBZXZXDHRSKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 334.44, ALogP 2.14, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O
InChIKey: XJHGMEVMQSBNIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 431.51, ALogP 4.28, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)/C=C\C(=O)Oc1ccccc1
InChIKey: VMLJKLGCUYHAIP-VXPUYCOJSA-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.56, ALogP 5.97, HBA 3, HBD 1, PSA 55.4, QED 0.16
Compound (SMILES): C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC3(C)CC3)CC2=O)c(C)c1
InChIKey: JHRWUWFCLQRJTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 477.61, ALogP 2.92, HBA 6, HBD 0, PSA 78.87, QED 0.49
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: FDMMYUOTNSORRO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.49, ALogP 3, HBA 8, HBD 1, PSA 80.87, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Cl)cc3)co2)cc1
InChIKey: GOGJVDDXUNCEQZ-XCVCLJGOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.78, ALogP 6.13, HBA 3, HBD 1, PSA 38.06, QED 0.58
Compound (SMILES): O=C(Cc1ccc2cc[nH]c2c1)NCc1cccc(O)c1
InChIKey: QEKWOXFEORMBCF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 4146 nM (pChEMBL 5.380000114440918)
Descriptors: MW 280.33, ALogP 2.73, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCC(=O)NO)c4)nc3c2)c1
InChIKey: KVXZTXINLAKEHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 533.63, ALogP 3.93, HBA 10, HBD 3, PSA 126.66, QED 0.17
Compound (SMILES): CN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1
InChIKey: PILKRSPVUNILDL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.52, ALogP 4.31, HBA 5, HBD 1, PSA 58.36, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C)cn1)C[C@H](C)N2C(C)=O
InChIKey: MAAPFGOHCMUOKM-KBXCAEBGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.47, ALogP 3.44, HBA 4, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): O=C(NC1CC1)c1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: CCUVJTVUUVQKFK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.43, ALogP 1.68, HBA 5, HBD 3, PSA 98.93, QED 0.64
Compound (SMILES): COc1ccc(-c2c([N+](=O)[O-])ccn2C)cc1
InChIKey: OJCJBEGQDJAGGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor transfected by pcDNA3.1(+) vector in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 232.24, ALogP 2.61, HBA 4, HBD 0, PSA 57.3, QED 0.6
Compound (SMILES): [SeH]c1ccccc1
InChIKey: WDODWFPDZYSKIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 157.07
Compound (SMILES): CN1CCCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: BBWQEFFHNJGXRV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.96, ALogP 4.4, HBA 6, HBD 2, PSA 73.39, QED 0.56
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3n2)c(OC)c1
InChIKey: LTSWTAJLBRTEOO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.54, ALogP 3.86, HBA 6, HBD 0, PSA 59.31, QED 0.61
Compound (SMILES): CC(C)(O)C1Cc2cc(/C=C3\OC(=O)C(c4cc5c(cc4O)OC(C)(C)C(O)C5)=C3O)ccc2O1
InChIKey: VGFBXUCEFZEFBA-ZBKNUEDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro incubated for 5 mins by FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.51, ALogP 3.41, HBA 8, HBD 4, PSA 125.68, QED 0.49
Compound (SMILES): N#Cc1ccc2c(c1)[C@H](c1cc(F)cc(Cl)c1)N[C@H](CO)C2
InChIKey: RVIGVFMZVILLQL-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.76, ALogP 2.95, HBA 3, HBD 2, PSA 56.05, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: DQBOQLCCSQWADU-SOFGYWHQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK-peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.52, ALogP 2.58, HBA 6, HBD 2, PSA 111.04, QED 0.46
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)c3ccccc23)[C@H]1NC(C)=O
InChIKey: MWBAHSZYRXHHNG-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 388.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 506.67, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(C(F)(F)F)c4)C3)cc2)C1
InChIKey: CAEJZIRJDWIANV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.5, ALogP 4.96, HBA 6, HBD 0, PSA 60.36, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIKey: LLDHGHAQWQSSPB-SJSMWEHQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin) by calcium assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.5, HBA 5, HBD 1, PSA 66.15, QED 0.56
Compound (SMILES): CNC(=O)c1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c1
InChIKey: MDNJWGXJRSZRCB-SFQUDFHCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 using fluorogenic Benzyl-Lys(Succinyl)-AMC as substrate incubated for 2 hrs measured by fluoroscence based microplate reader method
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 415.41, ALogP 3.55, HBA 5, HBD 3, PSA 132.43, QED 0.42
Compound (SMILES): Cc1nc(C(=O)O)cs1
InChIKey: ZHDRDZMTEOIWSX-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 118000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 143.17, ALogP 1.15, HBA 3, HBD 1, PSA 50.19, QED 0.64
Compound (SMILES): COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: FQRDFGLNAOZTSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 694.62, ALogP 5.45, HBA 11, HBD 2, PSA 111.64, QED 0.22
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(O)c1
InChIKey: YRJCQXRCFOADAJ-ZCNNSNEGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 14.31 nM (pChEMBL 7.840000152587891)
Descriptors: MW 402.65
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccn1)C1CCOC1
InChIKey: UQVWJJHJTRFWKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 2.72, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nc(P(=O)(O)O)c(P(=O)(O)O)nc2c1
InChIKey: ZFYHQFNAFQQBTC-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.12, ALogP 1.79, HBA 5, HBD 5, PSA 169.94, QED 0.35
Compound (SMILES): O=c1n(Cc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)nc2ccccn12
InChIKey: VSLSUZJMQBJPOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 433.94, ALogP 3.52, HBA 6, HBD 0, PSA 45.78, QED 0.48
Compound (SMILES): COCCn1c(-c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21
InChIKey: MLNDJEMNBXPEPX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 2740.5 nM (pChEMBL 5.559999942779541)
Descriptors: MW 311.39, ALogP 3.5, HBA 4, HBD 1, PSA 59.91, QED 0.73
Compound (SMILES): Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: VDGQSIQORKRCOJ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 226.24, ALogP 2.41, HBA 4, HBD 3, PSA 73.83, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2cc(F)c(F)cc2C(=O)O)c(Cl)c1
InChIKey: ZDSXMLGYCZZPCL-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.21, ALogP 5.99, HBA 4, HBD 2, PSA 75.36, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)NCCCNCCCCNC(=O)CCc1ccc(O)c(O)c1
InChIKey: OJUCATLSLKCIIQ-FHCMORQDSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CYP46A1 (unknown origin)
Measurement: Ki = 106.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 633.7, ALogP -0.38, HBA 12, HBD 10, PSA 230.3, QED 0.06
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)Cc2cccc(C)c2)n1
InChIKey: NAKFCJWHUXSTSJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 351.41, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CCC(=O)NC[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F
InChIKey: DHPQQSZQGUOUAS-PAEDPNNGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 676.59, ALogP 6.94, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
InChIKey: GYPANFAZWDTAJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 527.63, ALogP 3.71, HBA 9, HBD 2, PSA 104.62, QED 0.28
Compound (SMILES): O=C(O)C(=O)/C(=C/c1ccccc1C(F)(F)F)c1ccc2ccccc2n1
InChIKey: WAWISSQZPGUGIC-SDNWHVSQSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) assessed as residual activity
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 371.31, ALogP 4.45, HBA 3, HBD 1, PSA 67.26, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: TXBRXRMMIUKLOR-HIXGFQDXSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1297.57
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)Cc1c[nH]cn1)[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)N[C@@H](CCC(=O)O)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](CCCCN=[N+]=[N-])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: JTKSWMFFJBQWFS-TYRONVCZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3922.42
Compound (SMILES): CSCCC(NS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O
InChIKey: XONKGDIAVYIUIF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.48, ALogP 1.36, HBA 8, HBD 4, PSA 158.07, QED 0.39
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)o1
InChIKey: FDKWZOZDJIADAD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 337.43, ALogP 5.49, HBA 5, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(Cl)cc2)n1
InChIKey: LKORDFKJDTWPBN-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.95, ALogP 4.52, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(Cc5cccc(C(=O)NO)c5)c4)nc3c2)c1
InChIKey: RYFBDPCQCPPYCV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.68, ALogP 4.81, HBA 10, HBD 3, PSA 126.66, QED 0.14
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCOC4)[nH]3)oc12
InChIKey: PJVANLOTTCMKRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 557.62, ALogP 6.47, HBA 7, HBD 2, PSA 102.51, QED 0.25
Compound (SMILES): Clc1nccc(-n2ccc3ncccc32)n1
InChIKey: NZRQHJPVCCCFBP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.66, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): Cc1cccc(-c2onc3ccc(C(=O)O)cc23)c1
InChIKey: LFQODTOCTNJYMV-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 253.26, ALogP 3.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2)c1ccccc1
InChIKey: XRFAVQCUBSYAIS-FRNUORRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.165 nM (pChEMBL 9.779999732971191)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CCC(C1CCOCC1)n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N
InChIKey: WDZLSYOLVXGJPQ-LUTIACGYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 505.98, ALogP 4.33, HBA 7, HBD 2, PSA 111.71, QED 0.64
Compound (SMILES): COc1ccc(-c2cn3ccc(N)cc3n2)c(OC)c1
InChIKey: CYYPEWAGGYYYPD-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.3, ALogP 2.6, HBA 5, HBD 1, PSA 61.78, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
InChIKey: MIUORFDZHLBJEF-DHNUKCHLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa PA14 LecB expressed in Escherichia coli BL21(DE3) incubated for 4 to 8 hrs by fluorescent polarization assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 987.07, ALogP -1.01, HBA 15, HBD 10, PSA 324.13, QED 0.07
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: VEHCJXXXQGBSHB-RWPZCVJISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 451.48, ALogP 5.46, HBA 5, HBD 2, PSA 96.83, QED 0.27
Compound (SMILES): Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(F)cc(F)c3)nc21
InChIKey: AHICCJKXQBAMBU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.38, ALogP 4.2, HBA 5, HBD 3, PSA 83.87, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
InChIKey: PQGDUNWRHHLMNT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at recombinant human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 60240 nM (pChEMBL 4.21999979019165)
Descriptors: MW 383.52, ALogP 3.61, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNS(=O)(=O)c2cccc(C(=O)O)c2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: YVJRINPRHWGEEN-QXVSIQMFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 804.7, ALogP 7.09, HBA 7, HBD 5, PSA 171.13, QED 0.1
Compound (SMILES): CC1(C)Oc2cc(C3(CCCC#N)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: JEUGCVZTQITSJP-KZNAEPCWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 369.51, ALogP 4.92, HBA 4, HBD 2, PSA 73.48, QED 0.74
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC(F)(F)F)C1
InChIKey: YLZUWAQFDDIFRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc32)C1
InChIKey: IMDPDJAWHWVZIV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate preincubated for 2 hrs and measured after 2 hrs in presence of SOS1-GppNHp mixture by BODIPY fluorescence based PHERAstar plate reader analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 581.02, ALogP 4.15, HBA 8, HBD 1, PSA 116.11, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: LUAPFMXYSAOVDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 447.47, ALogP 3.53, HBA 6, HBD 2, PSA 120.61, QED 0.49
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nn(-c4ccc(Cl)cc4)cc(C)c3=O)cc2)ccn1
InChIKey: NBFOUTOUCBLYAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 1 hr in presence of ATP by fluorescence based analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 489.92, ALogP 3.99, HBA 7, HBD 2, PSA 115.21, QED 0.42
Compound (SMILES): c1ccc2c(c1)CCCN1Cc3cc(OCCCN4CCCCC4)ccc3N=C21
InChIKey: GVDQRHZTBDTQBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.54, ALogP 4.78, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)c1noc2ccccc12
InChIKey: ZVPVVCXXMTVOMH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.34, ALogP 4.75, HBA 3, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): COc1cccc(CC(=O)NC2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: FVCVSGMGPAHFBT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 627.76, ALogP 5.61, HBA 6, HBD 2, PSA 114.04, QED 0.24
Compound (SMILES): COc1ccccc1CC(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: UWKMOVXANPSFTC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.84, ALogP 5.34, HBA 4, HBD 1, PSA 64.36, QED 0.5