lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: KHKLSMMMMRFDLK-NRFANRHFSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.46, ALogP 4.43, HBA 4, HBD 3, PSA 97.11, QED 0.53
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(CC(=O)Nc3ccc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: SOAVEOJCKVRROO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 952.53, ALogP 8.17, HBA 15, HBD 6, PSA 224.38, QED 0.05
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GSJFMLWKQMYXGD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 245.28 nM (pChEMBL 6.610000133514404)
Descriptors: MW 492.38, ALogP 6.27, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-VNNZRSTGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: XNLCDPPTEOMPBB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: ZUORIWBNCYXTEG-FTJBHMTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 433.64, ALogP 3.16, HBA 5, HBD 2, PSA 43.43, QED 0.63
Compound (SMILES): COc1cc(-c2nc(CN3CCC(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: IROGUEMYXINLOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal GST-tagged c-MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 627.24, ALogP 7.16, HBA 10, HBD 2, PSA 109.34, QED 0.19
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccco3)c2)c2ccccc21
InChIKey: FAHTXQGZATYBQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.38, ALogP 4.51, HBA 5, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: MTARPZNOQDLXRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.43, ALogP 4.26, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: SUDPJHWRLKPICV-WPQVOQTLSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 3686.19
Compound (SMILES): Cc1ccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)cc1.[Cl-]
InChIKey: SVNKZTMTLYOHMN-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BChE using varying levels of butyrylthiocholine iodide as substrate by Lineweaver-burk plot analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CCc1ccc(O)cc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DINRAJUJWVTDNL-VLOLPVCOSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 100.1 nM (pChEMBL 7)
Descriptors: MW 1141.35
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3CCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: NYQYIJOHBOZXCO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCN3CCOCC3)n[nH]2)s1
InChIKey: LNYAFSUULCKJLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 5434 nM (pChEMBL 5.260000228881836)
Descriptors: MW 348.47, ALogP 2.29, HBA 5, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCc2ccccc2)cc1
InChIKey: QDKOBTHTLKEGDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 340.31
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(F)cc2)cc1
InChIKey: DLMDCABCPGECOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 428.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): Nc1nc(NCc2ccsc2)nc2sc(-c3ccco3)nc12
InChIKey: PQWDMDZIOAGQDU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.41, ALogP 3.6, HBA 8, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: QJAPGFVRABWMEX-DARPEHSRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 3510.9 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.55, ALogP 2.93, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: KATIERVVLFWBPD-NTMONLPWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1035.22
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: LCJJDFOHUJHXSV-RCUHSBBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.66, ALogP 4.67, HBA 5, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(Cc3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: LBZXHERSMUUNEG-UHSQPCAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 482.68, ALogP 3.82, HBA 6, HBD 1, PSA 47.53, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)C1
InChIKey: MOYOUBMGSIHZJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal GST-tagged TNKS2 (667 to 1166 residues) expressed in baculovirus infected sf9 cells using histone as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.58, ALogP 4.13, HBA 5, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIKey: YQYKQJHEHMVZCD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 321.05 nM (pChEMBL 6.489999771118164)
Descriptors: MW 426.4, ALogP 5.54, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: DSULJAVTIQEPAU-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8SPZ1
Assay: Displacement of [125I]D-Trp6-LHRH from monkey GnRH receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 577.63, ALogP 4.82, HBA 7, HBD 2, PSA 102.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: VKCAUAQYJOYAOZ-PLXFJCCSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.7, ALogP 4.12, HBA 7, HBD 4, PSA 137.32, QED 0.22
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)cccc3n2)cc1
InChIKey: PHFCELLDNIZFRA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced calcium flux measured for 30 secs at 0.4 secs intervals by Flou-4-AM dye based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.56, ALogP 6.46, HBA 3, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): Cn1nc2c(c1Cc1ccccc1)c(=O)oc1ccccc12
InChIKey: LHDZZHTYWHMBCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.27, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCO)C=C[C@]32C(=O)OC)cc1
InChIKey: VTIMBDAHWSFYIR-JRTCFLHBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 444.96, ALogP 4.75, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: DEUWCHLOHKQMJS-CLCOLTQESA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.05, ALogP 6.42, HBA 5, HBD 0, PSA 51.13, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S1
InChIKey: LTJRZRNWJPPHRZ-DHDCSXOGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.81, ALogP 4.24, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c(=O)n1O
InChIKey: HUDPOCQTKSTBFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.25, ALogP 1.59, HBA 4, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)C1
InChIKey: JDALEHPCRNASDD-QHBMQOOESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.58, ALogP 2.81, HBA 7, HBD 2, PSA 134.18, QED 0.63
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2-c2ccccc2)cc1
InChIKey: UUAHJUJREZDEMZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using AEA containing [ethanolamine-1-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 6.83, HBA 4, HBD 1, PSA 60.33, QED 0.27
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(c2)Sc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIKey: IIBZKDYAYJSSGB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HeLa cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 564.73, ALogP 4.34, HBA 9, HBD 1, PSA 78.26, QED 0.37
Compound (SMILES): COC(=O)c1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)cc1
InChIKey: RARBVIQKTJHSIQ-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.87, HBA 6, HBD 0, PSA 64.8, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: VRIACVNCRMFMHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 623.78, ALogP 4.44, HBA 9, HBD 5, PSA 165.65, QED 0.09
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)NC3CCCC3)cc2)c(N)cc1O
InChIKey: IRKMSULWLDLTIK-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced IL-8 RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 374.47, ALogP 3.92, HBA 6, HBD 3, PSA 117.14, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CSCC(O)CO)c1
InChIKey: ZCHMHZZYJDWHDR-KVSWJAHQSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 515.99, ALogP 4.08, HBA 6, HBD 4, PSA 111.02, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: ADFNWMJLDNOFFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.54, ALogP 4.41, HBA 6, HBD 1, PSA 96.26, QED 0.57
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SRVUVRQOGYUYEH-RPWUZVMVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 390.58, ALogP 3.48, HBA 4, HBD 2, PSA 40.19, QED 0.82
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c1.[Na+]
InChIKey: MKKPXKSTHSLXDI-WYQQXALMSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccccc3)C[C@@]21C
InChIKey: CGLHGCHFTORIBI-YEEPMTPTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 386.54, ALogP 5.34, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Cc1cccnc1NC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NOGZIKCVDIRZRX-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) expressed in human HeLa cells using [3H]AEA as substrate after 18 hrs
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 334.39, ALogP 4.94, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4COC4)CC3)cc2)c1
InChIKey: GAYNHWGLOCVQOH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 580.71, ALogP 2.31, HBA 10, HBD 1, PSA 109.36, QED 0.41
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@@H]2C
InChIKey: ZZJIAOWVSKZQGQ-LBPRGKRZSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.82, ALogP 4.62, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NC(=O)NC)cc5)cc4c32)ccc1C
InChIKey: ISQNGOQQSMUJCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 503.56, ALogP 5.39, HBA 5, HBD 3, PSA 105.12, QED 0.22
Compound (SMILES): COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c1
InChIKey: YBBZZJRLVFMWIZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged/N-terminal GST-tagged full length recombinant human HDAC3/NcoR2 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 453.54, ALogP 4.51, HBA 6, HBD 3, PSA 101.82, QED 0.2
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-WDSKDSINSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC(=O)[C@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-SPLOXXLWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): CCC(C)[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: ILSMKTQNSCGCSQ-TYJDENFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 893.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.04, ALogP 4.28, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F
InChIKey: JIZGLOVJKCSHTH-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1
InChIKey: SEUJXTWFPYVGIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 586.65, ALogP 5.83, HBA 10, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RKVGVUCXMUXZTG-PAMYNROXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VP16-tagged VDR (unknown origin) expressed in HEK293 cells harboring pCMX-GAL4-RXRalpha and MH100(UAS) X 4tk-LUC reporter plasmid assessed as increase in interaction with RXRalpha by beta-galactosidase reporter gene based mammalian two-hybrid assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): C#CCN(CC#C)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: OLCGOTXSJYFYKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.46, ALogP 1.04, HBA 6, HBD 2, PSA 70.9, QED 0.57
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: WQOQEULNHGZAHE-UTRXZUIZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 959.12, ALogP -2.3, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)NCc1ccccc1)C(N)=O
InChIKey: GTGSWCHBGPEISQ-XKIFMCPMSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1243.48
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: XEKBRFPQVSQWMU-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 507.56, ALogP 4.46, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): CCCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: SKEGMIPRMMELBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 435.55, ALogP 1.05, HBA 6, HBD 4, PSA 130.75, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)no2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: DSNUMTWSQWJWDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 416.46, ALogP 2.43, HBA 7, HBD 2, PSA 123.42, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: XGGVKMKGFJGDRC-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 520.99, ALogP 4.94, HBA 4, HBD 3, PSA 103.25, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)c(F)c1
InChIKey: KNJFWSWITBPBCO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.19, ALogP 3.03, HBA 5, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc6c(c5)OCO6)CC4)cc3)cc2n1
InChIKey: PZRHVBOBWUZFQZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.49, ALogP 3.97, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)C=C[C@H]3[C@H]1C5
InChIKey: QKFLNPYMNMJADC-NXASZBTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]BNtxA from mouse DOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.46, ALogP 2.03, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): C/C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CN
InChIKey: BASXCEHVMKEGCB-CWHOZVNYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 < 27 nM (pChEMBL 7.568999767303467)
Descriptors: MW 376.55, ALogP 3.38, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccoc5)cc4c32)ccc1C
InChIKey: KOIOINMFIPQGKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 421.46, ALogP 5.23, HBA 5, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIKey: NNDPMPAUZZKJMK-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 327.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIKey: QMFOOTIKJFKPLV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCC1
InChIKey: NJIPSDZQQSUQQF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 540.93, ALogP 6.01, HBA 4, HBD 3, PSA 103.95, QED 0.27
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1CC1CC1
InChIKey: IYVQUHRNZDGSGE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) using S-tetralol as substrate by by fluorimtery
Measurement: IC50 = 70630 nM (pChEMBL 4.150000095367432)
Descriptors: MW 326.28, ALogP 2.66, HBA 5, HBD 2, PSA 80.04, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(Br)cc3)nn2)cc1
InChIKey: GUOQHYBTZITWDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 326.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 407.25, ALogP 1.91, HBA 6, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): Cc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: CAZWRMSKNVPDGX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 440.46, ALogP 4.69, HBA 6, HBD 1, PSA 81.01, QED 0.46
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: DDUMZIDIZMKBIB-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.38, ALogP 3.98, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): CCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: BBACBIVGDBWZLK-ZHAKMVSLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.63, ALogP 5.8, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: LSLNGFZUTDYCNC-DHDCSXOGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.82, ALogP 3.26, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2F)c1.O=CO
InChIKey: MJLCGOHHRAZHRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 596.73, ALogP 3.6, HBA 9, HBD 1, PSA 100.13, QED 0.4
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)CC(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: IMJGFZMIQPAOHN-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 456.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 494.04, ALogP 4.28, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: YXDUCEZSXPKKPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 329.15
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cccc(N)n2)c1
InChIKey: NAKYNJKKYDJABY-AWEZNQCLSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.46, ALogP 1.51, HBA 6, HBD 3, PSA 128.17, QED 0.71
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: JQBYONWPMFMXHD-SFELZCCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1385.63
Compound (SMILES): CCOc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1
InChIKey: LVVOAGXWCMWRSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 866.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 345.42, ALogP 2, HBA 5, HBD 1, PSA 84.99, QED 0.9
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-AREMUKBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: WUOGDMCTFYTJQA-FYTMPNSFSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): O=C(O)C1CC1c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: FSTPDNMLAIYLTA-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.32, ALogP 1.66, HBA 4, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C
InChIKey: LCJSUUXDTVNFHO-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 605.62, ALogP 8.24, HBA 5, HBD 1, PSA 73.22, QED 0.15
Compound (SMILES): N#C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: NIPVOZTXTNRTJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 261.16
Compound (SMILES): COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: DERVNKULTWJINM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.92, ALogP 2.77, HBA 7, HBD 2, PSA 115.21, QED 0.57
Compound (SMILES): CC(C)c1nc(CN2CC[C@H](c3ccccc3)C2)cs1
InChIKey: ONRIUGIEGUMONQ-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 3129 nM (pChEMBL 5.5)
Descriptors: MW 286.44, ALogP 4.26, HBA 3, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(CO3)[C@H]2C/C=C2/C(=O)OC[C@H]2O)[C@]1(C)CO
InChIKey: MMSUDXPTHLZGGS-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.72
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JWTAVCCBRNOCAW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.39, ALogP 4.86, HBA 3, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): Nc1ccc(O)c2ccncc12
InChIKey: BCIFJDGSMDSLLM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of KAT3B catalytic domain (1284 to 1673 residues) (unknown origin) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1
InChIKey: LFOZAGZOWUEXKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST/His6-fused ALK L1196M mutant expressed in Sf9 insect cells using Tyr 1 peptide as substrate after 1 hr by Z-LYTE assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 614.17, ALogP 5.07, HBA 10, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): Cc1ncc2c(n1)CCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: MQDSVUVQHHLGMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 581.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 341.4, ALogP 1.38, HBA 6, HBD 1, PSA 103.76, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)cc1
InChIKey: LTRHBQHEFVAWDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 242.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.38, ALogP 2.17, HBA 7, HBD 1, PSA 117.17, QED 0.63
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]c(=O)[nH]c12
InChIKey: TYTGUNDPUMJHPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using CREBtide as substrate after 60 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.19, ALogP -0.53, HBA 6, HBD 5, PSA 162.41, QED 0.4
Compound (SMILES): C=CC(=O)N[C@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WEFQZVAPJGXAMW-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 564.7, ALogP 3.93, HBA 10, HBD 3, PSA 114.44, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XPMVBFIBOSIETN-XZOQPEGZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 549.67, ALogP 4.4, HBA 9, HBD 1, PSA 112.27, QED 0.44
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(C(F)F)c1)C(F)(F)F
InChIKey: PNZKBKVBBDIHSC-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 569.62, ALogP 4.82, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: SFFKUECRLQXXTN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.39, ALogP 4, HBA 3, HBD 2, PSA 81, QED 0.59
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(CCC(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: QRULDXBXPXGMQS-QGZVFWFLSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta2 measured at apparent ATP Km level
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.59, ALogP 4.09, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1ccc(C(C#CCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: SDKSRGFKOUWJRL-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 513.63, ALogP 5.24, HBA 5, HBD 1, PSA 68.23, QED 0.31