lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin alpha after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine pancreatic trypsin after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of tryptase beta2 after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Tryptase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRR2
Assay: Inhibition of human lung tryptase gamma1 after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase after 10 to 15 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D in human MCF7 cells by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E in human MCF7 cells by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D in human MCF7 cells treated for 1 hr measured after washout and trypsin treatment by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E in human MCF7 cells treated for 1 hr measured after washout and trypsin treatment by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of ADAM9
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: IC50 = 0.886 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1174.44
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1174.44
Compound (SMILES): N#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: YRRRHSNOXWKVDL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) assessed as dissociation constant
Measurement: Kd = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 331.38, ALogP 3.63, HBA 6, HBD 3, PSA 102.31, QED 0.64
Compound (SMILES): O=C(Cc1cccs1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: SJEVDMFUHCVNPM-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.48, ALogP 3.81, HBA 6, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O
InChIKey: JKDLOGLNPDVUCX-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 234.25, ALogP -0.71, HBA 5, HBD 1, PSA 60.39, QED 0.52
Compound (SMILES): C[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-AAWJQDODSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by isothermal calorimetric titration
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): CN[C@@H]1CCc2ccccc21
InChIKey: AIXUYZODYPPNAV-SNVBAGLBSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) using PDKtide substrate and [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): O=C1Nc2nc(N[C@H]3CC[C@H](O)CC3)ncc2CN1c1ccccc1Cl
InChIKey: NSHBSERFNQQOCC-JOCQHMNTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.84, ALogP 3.4, HBA 5, HBD 3, PSA 90.38, QED 0.77
Compound (SMILES): CN(C)c1ccc2c(-c3ccccc3)c3ccc(N(C)C)cc3[o+]c2c1
InChIKey: NGSXFKKYKWBNPO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 343.45, ALogP 5.67, HBA 2, HBD 0, PSA 17.78, QED 0.35
Compound (SMILES): O=C(CC1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1)NO
InChIKey: ARIRIZBKMKMEBD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.45, ALogP 2.7, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): C#CCN[C@H]1CCc2ccccc21
InChIKey: RUOKEQAAGRXIBM-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory concentration towards in human monoamine oxidase A was measured
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 171.24, ALogP 1.9, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: PDZWWGBRZISNRL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin) using Gly-Pro-pNA as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.86, ALogP 0.54, HBA 8, HBD 1, PSA 77.09, QED 0.71
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O
InChIKey: GGCILSXUAHLDMF-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.27, ALogP 1.85, HBA 6, HBD 1, PSA 87.94, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](C)C(=O)N[C@@H](C)C(N)=O
InChIKey: OCAZUTUOYLAIOA-OSRSDYAFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain expressed in CHO cells after 90 mins by fluorescence assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 498.47, ALogP -0.45, HBA 6, HBD 6, PSA 204.99, QED 0.2
Compound (SMILES): COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1
InChIKey: NKXJSCXEAVZSMF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.59, ALogP 3.75, HBA 8, HBD 1, PSA 83.3, QED 0.57
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measured after 30 mins by phosphor imaging method
Measurement: IC50 = 1746 nM (pChEMBL 5.760000228881836)
Descriptors: MW 535.67, ALogP 5.2, HBA 8, HBD 4, PSA 119.58, QED 0.24
Compound (SMILES): C[C@H](N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MMWNOZXGYRPSCJ-LZQZEXGQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.43, ALogP 2.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
InChIKey: FYDPGAJRQXSCCK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 395.51, ALogP 4.27, HBA 3, HBD 1, PSA 37.27, QED 0.56
Compound (SMILES): O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
InChIKey: PAQQZWUEZAUGRI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.48, ALogP 4.47, HBA 4, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIKey: OYZKFVIVPRQRQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.25, ALogP 3.97, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JISVTSUBJCPLSV-TWBCTODHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 381.39, ALogP -2.24, HBA 11, HBD 5, PSA 185.87, QED 0.35
Compound (SMILES): C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of streptavidin sensor chip immobilized biotinylated human PRMT5/MEP50 assessed as dissociation constant by SPR analysis
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.45, ALogP -3.26, HBA 11, HBD 4, PSA 185.46, QED 0.34
Compound (SMILES): CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O
InChIKey: VUCSBBBCFXBFFY-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Apparent inhibition constant of the FKBP peptidyl-propyl isomerase (PPIase) activity
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 437.58, ALogP 3.96, HBA 6, HBD 0, PSA 89.98, QED 0.42
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C1CCCCC1
InChIKey: PANCOFAQARSQHI-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.64, ALogP 5.5, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): CC(=O)CCC(=O)O
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 116.12, ALogP 0.44, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2csc(-c3nc4ccc(O)cc4s3)n2)[C@@H](O)[C@H]1O
InChIKey: LJLYTUYNVSHXQB-SOONXTGKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition constant against luciferase with respect to luciferyl-adenylate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 606.62, ALogP 0.16, HBA 17, HBD 5, PSA 237.79, QED 0.17
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: KNWVMRVOBAFFMH-HNNXBMFYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@@H](O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O
InChIKey: PLEGMCYXNQPJNV-JIEXBSPMSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA after 15 to 30 mins by agarose gel electrophoresis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 932.28, ALogP 3, HBA 18, HBD 8, PSA 309.42, QED 0.05
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)c21
InChIKey: JGLUXTFIRPYAQV-WMLDXEAASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.56, ALogP 2.48, HBA 6, HBD 2, PSA 91.14, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CS)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: JNKZDIBIDJQPGC-RBZQAINGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 873.71, ALogP 0.95, HBA 9, HBD 11, PSA 311.85, QED 0.03
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(S)O[C@H]2[C@H]1O
InChIKey: SMPNJFHAPJOHPP-LHKKBNDGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.28, ALogP 0.12, HBA 10, HBD 3, PSA 134.61, QED 0.49
Compound (SMILES): CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](N)CO
InChIKey: WWUZIQQURGPMPG-BXDGKWANSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(=O)O
InChIKey: RUWSLQOIGKYPEZ-YPXRAQKDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of proteasome beta-5 (unknown origin)
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 493.61, ALogP 0.68, HBA 5, HBD 6, PSA 165.73, QED 0.27
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2c(C)c(O)ccc2n1-c1ccccc1
InChIKey: LWFGTVRNQYOUHL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.55, ALogP 4.73, HBA 4, HBD 2, PSA 57.5, QED 0.47
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Nc1ccc(Br)cc1C(=O)O
InChIKey: CUKXRHLWPSBCTI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.03, ALogP 1.73, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(Br)cn1
InChIKey: XFYYQDHEDOXWGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 273.09, ALogP 1.65, HBA 3, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(=O)O
InChIKey: AIMDTYKFJMYVNG-NGGLIGEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 (unknown origin)
Measurement: Ki = 7778 nM (pChEMBL 5.110000133514404)
Descriptors: MW 495.62, ALogP 0.9, HBA 5, HBD 6, PSA 165.73, QED 0.29
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CSc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: DZFJDDMBLJXLJL-VIFPVBQESA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 246.33, ALogP 3.75, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: CPCJBZABTUOGNM-LBPRGKRZSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.08, ALogP 3.35, HBA 4, HBD 3, PSA 92.78, QED 0.52
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)cc3)n2)cc(OC)c1OC
InChIKey: JOVBKEMPKRSFDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 assessed as inhibition of substrate phosphorylation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.39, ALogP 3.12, HBA 7, HBD 2, PSA 116.79, QED 0.67
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
InChIKey: JCFDSPQTEMXXLO-SLFMBYJQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibitory activity against thymidine monophosphate kinase (TMPKmt) in Mycobacterium tuberculosis using HPLC chromatography test
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 891.36, ALogP -1.86, HBA 24, HBD 10, PSA 445.51, QED 0.07
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCN1
InChIKey: CNGULIMOMYJRBP-WMZHIEFXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.02, ALogP 1.91, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): CCCC[N+](CCCC)(CCCC)CCCC
InChIKey: DZLFLBLQUQXARW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 242.47, ALogP 5, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): CC(C)(C)OC=O
InChIKey: RUPAXCPQAAOIPB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 102.13, ALogP 0.96, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F
InChIKey: BFNBJSXMXXQLAW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A1 catalytic domain (130 to 482 residues) expressed in Escherichia coli BL21-CodonPlus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.32, ALogP 3.39, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
InChIKey: KSWHNTPMGZKIOB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 284.4, ALogP 5.62, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCCO
InChIKey: XYJLIJWOOPZDNB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 243.15, ALogP -0.91, HBA 5, HBD 4, PSA 127.53, QED 0.2
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCCOP(=O)(O)O
InChIKey: GZQWGEFAYHQQKX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56109
Assay: Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba expressed in Escherichia coli JM109
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 323.13, ALogP -0.8, HBA 6, HBD 5, PSA 174.06, QED 0.16
Compound (SMILES): CCOP(=O)(OCC)OCC
InChIKey: DQWPFSLDHJDLRL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.16, ALogP 2.2, HBA 4, HBD 0, PSA 44.76, QED 0.59
Compound (SMILES): CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc1
InChIKey: DFXJYVQAAFOZDP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant human His6-tagged N-terminal PDHK2 (A8 to T399 residues) expressed in baculovirus expression system using PDC as substrate incubated for 10 mins followed by ATP addition measured at 12 secs interval for 20 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.89, ALogP 3.66, HBA 3, HBD 2, PSA 64.35, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: FEWJPZIEWOKRBE-JCYAYHJZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 150.09, ALogP -2.12, HBA 4, HBD 4, PSA 115.06, QED 0.37
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: IACQCQDWSIQSRP-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 447.17, ALogP 0.18, HBA 11, HBD 5, PSA 229.44, QED 0.32
Compound (SMILES): Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIKey: AYEKOFBPNLCAJY-UHFFFAOYSA-O
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.32, ALogP 0.84, HBA 8, HBD 4, PSA 168.97, QED 0.35
Compound (SMILES): Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1
InChIKey: HZSAJDVWZRBGIF-UHFFFAOYSA-O
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.34, ALogP 0.72, HBA 6, HBD 3, PSA 122.44, QED 0.52
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
InChIKey: DHDKYDLNUPJXFQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketohexokinase assessed as conversion of D-fructose to fructose-1-phosphate after 60 mins
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.49, ALogP 3.69, HBA 5, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HDTRYLNUVZCQOY-LIZSDCNHSA-N
Target: Trehalose-binding lipoprotein LpqY (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGU9
Assay: Binding affinity to RED-NHS labelled Mycobacterium tuberculosis LpqY expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 10 mins by Microscale thermophoresis analysis
Measurement: Kd = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): CC(=O)n1c2c(c3ccccc31)CCCC2=O
InChIKey: MIGJEXKBUJPKJF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated p53-AcK382 from GST-tagged CREBBP (1082 to 1197 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by tryptophan fluorescence assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.26, ALogP 2.82, HBA 3, HBD 0, PSA 39.07, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CC(=O)NO)CO[C@H](CO)[C@H]1O
InChIKey: INAPDIIIYSWKOC-XHIHJMKYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.57, ALogP 2.86, HBA 7, HBD 4, PSA 125.32, QED 0.13
Compound (SMILES): O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIKey: WKUUVOPOQKZMFY-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 568.61, ALogP 5.92, HBA 5, HBD 1, PSA 98.54, QED 0.17
Compound (SMILES): C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O
InChIKey: NSFFHOGKXHRQEW-AIHSUZKVSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1664.92
Compound (SMILES): Nc1cc(C[C@H](N)C(=O)O)ccc1O
InChIKey: POGSZHUEECCEAP-ZETCQYMHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human TYR using L-DOPA as substrate assessed as reduction in diphenolase activity by absorbance based assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 196.21, ALogP -0.07, HBA 4, HBD 4, PSA 109.57, QED 0.4
Compound (SMILES): N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
InChIKey: NYPYHUZRZVSYKL-ZETCQYMHSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.98, ALogP 1.56, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)CP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: MYBNSHXDOWMNJH-LKEWCRSYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.19, ALogP -1.48, HBA 8, HBD 5, PSA 188.38, QED 0.36
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Cl
InChIKey: RBQXEHDSKLSKLJ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.63, ALogP -1.05, HBA 7, HBD 4, PSA 151.08, QED 0.51
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O
InChIKey: PBCZSGKMGDDXIJ-HQCWYSJUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 9.88 nM (pChEMBL 8.010000228881836)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): O=Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: LVYWYEBCBRVIEG-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometric analysis in presence of CH2-H4-folate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.19, ALogP -1.89, HBA 8, HBD 4, PSA 168.15, QED 0.35
Compound (SMILES): O=C(O)/C=C/c1c[nH]cn1
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 138.13, ALogP 0.51, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
InChIKey: CXJCGSPAPOTTSF-VURMDHGXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVRRRV as substrate incubated for 40 mins in presence of [gamma33P-ATP] by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.19, ALogP 3.48, HBA 5, HBD 1, PSA 81.04, QED 0.69
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O
InChIKey: UWHZIFQPPBDJPM-FPLPWBNLSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human K562 cells preincubated for 10 mins followed by dNTPs and telomerase substrate primer TS-A addition measured after 30 mins by TRAP assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YCJYNBLLJHFIIW-MBABXGOBSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Inhibition of Rattus norvegicus (rat) trehalase
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 335.35, ALogP -4.58, HBA 9, HBD 9, PSA 173.87, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIKey: BNIGSPMLDODEAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5b RNA polymerase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.46, ALogP 5.65, HBA 3, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: CIFIVCCKVZFJFT-QHCPKHFHSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi recombinant full length CYP51 by spectrophotometric analysis
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: CJPLMXOWZZCYHJ-QHCPKHFHSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Binding affinity to Candida albicans CYP51 by spectral titration method
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.38, ALogP 6.08, HBA 6, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12
InChIKey: FENWRHVHBZQJGW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.48, ALogP 1.38, HBA 8, HBD 2, PSA 132.96, QED 0.65
Compound (SMILES): COc1cccc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)c1
InChIKey: DXJSLXVHZRWEMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.37, ALogP 2.04, HBA 6, HBD 2, PSA 101.57, QED 0.89
Compound (SMILES): COc1ccccc1-c1cc(Cl)nc(N)n1
InChIKey: SYQGHXNIIBJJKO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 235.67, ALogP 2.39, HBA 4, HBD 1, PSA 61.03, QED 0.81
Compound (SMILES): CN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1
InChIKey: LWWQYOWAPGRPRH-NDEPHWFRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of fluorescent P4 peptide from recombinant human MDM2 (18 to 125) expressed in Escherichia coli BL21(DE3) RIL expression system after 30 mins by fluorescence polarization assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 629.64, ALogP 7.15, HBA 5, HBD 1, PSA 60.4, QED 0.18
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YVZYKXDSCCZVEP-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 779, ALogP 7.23, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
InChIKey: NGHVIOIJCVXTGV-ALEPSDHESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.26, ALogP -0.54, HBA 4, HBD 2, PSA 83.63, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: FIWCLCRWDUELGO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.43, ALogP 3.24, HBA 7, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC
InChIKey: HZASIAXCPXTISQ-NVXWUHKLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.49, ALogP 2.93, HBA 8, HBD 4, PSA 108.76, QED 0.46
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@H](C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): Nc1nccc(-c2cccnc2)n1
InChIKey: LQHQKYWYKPLKCH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 159000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 172.19, ALogP 1.12, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): C[C@H](CS(C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: BIWWSRSPBBUSCN-MRVPVSSYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 383.38, ALogP 2.27, HBA 7, HBD 2, PSA 109.86, QED 0.67
Compound (SMILES): NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IYQSFRNHWXBIKV-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.9, ALogP 2.08, HBA 5, HBD 2, PSA 91.14, QED 0.69
Compound (SMILES): CNC(=N)NC(=O)NC
InChIKey: KGCIDHJBLPVUNN-UHFFFAOYSA-N
Target: Endochitinase A1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873Y0
Assay: Inhibition of Aspergillus fumigatus chiA1 (Ser29 to Leu335) expressed in Pichia pastoris using 4MU-NAG3 as substrate by fluorescence method
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 130.15, ALogP -0.93, HBA 2, HBD 4, PSA 77.01, QED 0.25
Compound (SMILES): Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1
InChIKey: VURKRJGMSKJIQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 179.14, ALogP -1.41, HBA 5, HBD 3, PSA 117.52, QED 0.46