lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1C#Cc1ccccc1
InChIKey: GAKMLZIIDRDDBP-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.42, ALogP 3.63, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): COc1ccc2c(=O)c3c(C)nn(-c4cccc([N+](=O)[O-])c4)c3oc2c1
InChIKey: XZWUGUNDLSTXRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.32, ALogP 3.36, HBA 7, HBD 0, PSA 100.4, QED 0.41
Compound (SMILES): COc1ccc2oc3c(c(C)nn3-c3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIKey: IXFSUXSYTBBDKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.32, ALogP 3.36, HBA 7, HBD 0, PSA 100.4, QED 0.41
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3ccc(Br)cc3c(=O)c12
InChIKey: GLJNRKBGFWYYIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.19, ALogP 4.11, HBA 6, HBD 0, PSA 91.17, QED 0.37
Compound (SMILES): Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)c(Cl)c4)C(=O)O)cc3)cnc2n1
InChIKey: FGQAWUDZBCAAOH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 626.46, ALogP 2.45, HBA 10, HBD 5, PSA 219.41, QED 0.11
Compound (SMILES): Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)cc4)C(=O)O)cc3)cnc2n1
InChIKey: XVKWCKAUCRQXJE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 592.02, ALogP 1.79, HBA 10, HBD 5, PSA 219.41, QED 0.12
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: AASZEODWFQQIRF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.55, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(CN/C(S)=N/Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: IJHOUHFRIZMZIF-JZJNPLQQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX binding from vanilloid receptor
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 658.82, ALogP 5.03, HBA 8, HBD 4, PSA 118.84, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(N)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: RFYZESCOUUACOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.42, ALogP 1.24, HBA 7, HBD 2, PSA 125, QED 0.6
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(F)cc1)C1COc2cccc(OC)c2C1
InChIKey: DDRVCPLCPBHTHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 414.52, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): CCCN(CCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1
InChIKey: LJXVXMDOHJFURJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.55, ALogP 3.42, HBA 5, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)C3CCCCC3)c2C1
InChIKey: XHDDGPAXYUVBDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.54, ALogP 5.43, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.41, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(NCC(F)(F)F)C1(CCCCP(=O)(OCCCc2ccccn2)OCCCc2ccccn2)c2ccccc2-c2ccccc21
InChIKey: KNSXETAQLKSLNY-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 665.69, ALogP 8.08, HBA 6, HBD 1, PSA 90.41, QED 0.09
Compound (SMILES): NCCCCC(S)C(=O)O
InChIKey: JNQDJHCXDRGZJD-UHFFFAOYSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Inhibition of arginylaminopeptidase (aminopeptidase B)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 163.24, ALogP 0.5, HBA 3, HBD 3, PSA 63.32, QED 0.41
Compound (SMILES): NC(CS)CC1CCCC(C(=O)O)C1
InChIKey: GDMKFHSYTVRKHD-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 217.33, ALogP 1.52, HBA 3, HBD 3, PSA 63.32, QED 0.63
Compound (SMILES): O=C(c1ccccc1)C1NC(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIKey: WMWJWVVDNQAKMI-QINBWVTOSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.34, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: ASKACUUUNFXIND-PHPBVZTRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 277.28, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C[C@@H]2O
InChIKey: BWHAIDUMUGNTQL-BZIRYSOJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 511.75, ALogP 3, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): CCCCOP(=O)(CCCCSc1nc2ccc(OCC)cc2s1)OCCCC
InChIKey: DJJCPJCMEUUJJV-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 459.61, ALogP 7.39, HBA 7, HBD 0, PSA 57.65, QED 0.15
Compound (SMILES): CCCCOP(=O)(CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)OCCCC
InChIKey: PQEZMQMHYUPWIJ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.62, ALogP 8.05, HBA 5, HBD 1, PSA 64.21, QED 0.13
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)cc4)C(=O)O)cc3)cnc2n1
InChIKey: XVOYGLABRSZMKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.01, ALogP 2.24, HBA 10, HBD 6, PSA 211.13, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc3)cnc2n1
InChIKey: GELPWSJJLNTEIH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) in mouse L1210 leukemia cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.36, ALogP -0.44, HBA 10, HBD 7, PSA 239.56, QED 0.21
Compound (SMILES): CCCN(CCNC(C)=O)C1COc2cccc(OC)c2C1
InChIKey: WLDXPKVWTUVBFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.41, ALogP 1.85, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCCOCOCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IKCHWYBWBNNLGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 2.37, HBA 5, HBD 2, PSA 59.95, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BLPNNGLJLMTUHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 320.32, ALogP 2.92, HBA 4, HBD 1, PSA 32.57, QED 0.75
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)NC3(Cc4ccccc4C3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: HEPQVZVAIWEDTC-WELAQSEPSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: CNHFDLPFXKHRKU-QFIPXVFZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.5, ALogP 3.86, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GSNOQYGWFHFQEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 238.76, ALogP 2.87, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCC(C)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: INEJRUINWQMJAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 252.79, ALogP 3.26, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccccc1
InChIKey: QMGUOQJGNPDVOU-FOCLMDBBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.44, ALogP 4.4, HBA 2, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AGCJNWSEWOWGRS-DDDALXFXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CCCCOP(=O)(CCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCCCC
InChIKey: SUEXAKKCIXWVQP-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.6, ALogP 8.32, HBA 6, HBD 0, PSA 61.56, QED 0.12
Compound (SMILES): CCCOc1ccc2c(=O)c3c(C)nn(-c4cccc(N)c4)c3oc2c1
InChIKey: CNVCMHBGCYLUSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.39, ALogP 3.81, HBA 6, HBD 1, PSA 83.28, QED 0.57
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ISZYFLVJJCPYGN-NFPQMFLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): COc1cccc2c1CC(NCCN1C(=O)c3ccccc3C1=O)CC2
InChIKey: DSXIDARBTUCXGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.42, ALogP 2.44, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)NC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: UXPTXBKAXWFVIX-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.33, ALogP 4.26, HBA 5, HBD 1, PSA 83.55, QED 0.43
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCCOC(C)C)cc1
InChIKey: LFIWBZTZJGEEDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 2.41, HBA 5, HBD 2, PSA 59.95, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: NTZGJPKDNJJWLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 363.46, ALogP 2.89, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)NC3(Cc4ccccc4C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: HEPQVZVAIWEDTC-OJSMNCEXSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2oc3cc(OCCc4ccccc4)ccc3c(=O)c12
InChIKey: XWQAQZPXWUPDSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.46, ALogP 4.64, HBA 6, HBD 1, PSA 83.28, QED 0.43
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2oc3cc(O)ccc3c(=O)c12
InChIKey: NSRFCGVAMRWLHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 307.31, ALogP 2.73, HBA 6, HBD 2, PSA 94.28, QED 0.53
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2oc3ccc(Br)cc3c(=O)c12
InChIKey: AJNVTICMXDXXMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.21, ALogP 3.79, HBA 5, HBD 1, PSA 74.05, QED 0.52
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: BUOKJEIZVUAMBO-RFFHHDCGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor
Measurement: Ki = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 379.85, ALogP 1.11, HBA 8, HBD 4, PSA 116.32, QED 0.59
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: LWFXXIGUVSLHQR-LBAPPXMXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 291.31, ALogP -0.86, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): CCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: HXAMYHYXTZMWQW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.55, ALogP 3.16, HBA 6, HBD 1, PSA 66.29, QED 0.6
Compound (SMILES): NC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: PRXCGBDDTBLDKY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 440.5, ALogP 2.51, HBA 6, HBD 1, PSA 80.28, QED 0.66
Compound (SMILES): COc1nc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: BHKMWAQSROIMFF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibition of the specific binding of [3H]Gly to N-methyl-D-aspartate glutamate receptor 1 in rat whole brain membranes except cerebellum
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 238.16, ALogP 0.35, HBA 8, HBD 2, PSA 131.5, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity of compound against recombinant human Calpain 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): Nc1ccc(C23CC(C2)C(=O)NC3=O)cc1
InChIKey: CZWGXZRCYVSEOA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.24, ALogP 0.57, HBA 3, HBD 2, PSA 72.19, QED 0.53
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1
InChIKey: PMFBLJXNSAHZSG-BMRADRMJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.52, ALogP 4.41, HBA 3, HBD 2, PSA 89.26, QED 0.31
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2oc3ccccc3c(=O)c12
InChIKey: MMWCQLVWZUWOGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 291.31, ALogP 3.02, HBA 5, HBD 1, PSA 74.05, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: BNODZJLUJVVQSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.44, ALogP 1.81, HBA 5, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Cc1nn(-c2ccc(Cl)c([N+](=O)[O-])c2)c2oc3ccccc3c(=O)c12
InChIKey: CSJLEYAKANCSCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.74, ALogP 4, HBA 6, HBD 0, PSA 91.17, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: WWTMIGWBZIKXGS-VWLOTQADSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.56, ALogP 3.17, HBA 7, HBD 3, PSA 143.8, QED 0.26
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)N(C)S(=O)(=O)c3cccc4cnccc34)CC2)c1C
InChIKey: XRWLCPVCRWJCBC-QNGWXLTQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 749.92, ALogP 5.75, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: JFQFABBCJXBVLO-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 789.86, ALogP 6.15, HBA 9, HBD 0, PSA 130.08, QED 0.15
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: TUAZOUBKPGXSGG-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 756.31, ALogP 5.78, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): Cc1cccc2c1CCCC2N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: PYQRZQXALHGAGL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 375.52, ALogP 3.8, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c(NCc2c[nH]cn2)cccc1-c1ccccc1)C(=O)O
InChIKey: UVIFZTCJDBHNKJ-FQEVSTJZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 406.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.43
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: GJBKHERUHLYHAT-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.42, ALogP 3.29, HBA 7, HBD 0, PSA 123.89, QED 0.25
Compound (SMILES): CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: RFXLVCWTPBARCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 252.79, ALogP 3.26, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl
InChIKey: NRQOSUFGOBXBPM-JAZPPYFYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 470.91, ALogP 3.92, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: DCFYVNHQUVKFKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 248.37, ALogP 2.62, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC2CC3CCC2C3)CC1
InChIKey: VACNWTUDQQTSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.54, ALogP 3.38, HBA 4, HBD 1, PSA 27.74, QED 0.72
Compound (SMILES): Cc1cccc(COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OCc2cccc(C)n2)n1
InChIKey: OHPYRVFJNAEMTQ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 637.64, ALogP 7.84, HBA 6, HBD 1, PSA 90.41, QED 0.12
Compound (SMILES): COc1ccc2oc3c(c(C)nn3-c3cccc(N)c3)c(=O)c2c1
InChIKey: YIALGSMGEHOYMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.34, ALogP 3.03, HBA 6, HBD 1, PSA 83.28, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C(C)c2ccccc2)CC1
InChIKey: UAMURARQEPVQRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: RRTPAKXKUVVEEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 276.38, ALogP 2.38, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): CC(O)CN(CC(C)O)CC(O)COc1cccc2ccccc12
InChIKey: MTYUQXAZBSKVAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 333.43, ALogP 1.64, HBA 5, HBD 3, PSA 73.16, QED 0.65
Compound (SMILES): CNCC(O)CO
InChIKey: WOMTYMDHLQTCHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 105.14, ALogP -1.44, HBA 3, HBD 3, PSA 52.49, QED 0.41
Compound (SMILES): CN(C)CC(O)CO
InChIKey: QCMHUGYTOGXZIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 119.16, ALogP -1.1, HBA 3, HBD 2, PSA 43.7, QED 0.5
Compound (SMILES): Clc1cccc(N2CCN(C3CC3)CC2)c1
InChIKey: TVIIMFPRIPBSLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 236.75, ALogP 2.62, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): NCC(F)CON
InChIKey: KZCFCFDOYOJTOF-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 108.12, ALogP -0.83, HBA 3, HBD 2, PSA 61.27, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1OC
InChIKey: KUHNCWAFHCUZAU-WYMLVPIESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.51, ALogP 3.27, HBA 5, HBD 2, PSA 107.72, QED 0.36
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1
InChIKey: ZLVIQUHAKCYTKW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.42, ALogP 2.75, HBA 3, HBD 2, PSA 89.26, QED 0.63
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: SXQXVKRTZHDMCP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 400.53, ALogP 3.39, HBA 6, HBD 0, PSA 60.98, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OCCCCNC(=O)OC(C)(C)C
InChIKey: CNBRHWCJJYWEJV-VAWYXSNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 11031 nM (pChEMBL 4.960000038146973)
Descriptors: MW 543.62, ALogP 2.84, HBA 11, HBD 1, PSA 127.84, QED 0.39
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OCCCCN
InChIKey: OESFQGSFJMNTAM-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.5, ALogP 1.28, HBA 10, HBD 1, PSA 115.53, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: LQNDTMZXYCNVNE-SANMLTNESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.57, ALogP 4.75, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): CC(C)CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VKTKNQNJFOZBEQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: SPKHLKULRLEZKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.47, ALogP 3.02, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(/C=N/OCC(F)CN)c1O
InChIKey: ZJLIUARGRQACPP-SYZQJQIISA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.24, ALogP 0.35, HBA 7, HBD 4, PSA 147.49, QED 0.3
Compound (SMILES): NC[C@@H](O)CON
InChIKey: UFOZXNZOYKGSQO-GSVOUGTGSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 106.12, ALogP -1.8, HBA 4, HBD 3, PSA 81.5, QED 0.37
Compound (SMILES): NCCCON
InChIKey: VSZFWDPIWSPZON-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 90.13, ALogP -0.77, HBA 3, HBD 2, PSA 61.27, QED 0.35
Compound (SMILES): NCC(F)CNN
InChIKey: OPKVUXLMVCTYIO-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 107.13, ALogP -1.25, HBA 3, HBD 3, PSA 64.07, QED 0.31
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: FPCPEWCTMNCASH-XEMBYONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP -0.2, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): Nc1ccc(C23CC2C(=O)NC3=O)cc1
InChIKey: SGGCPUGLXWOPAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 202.21, ALogP 0.18, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: JYOIFSSKXBNYGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.49, ALogP 3.03, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CCCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: IRVZHMBTAZCKFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 290.41, ALogP 2.77, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): OCC(c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: KGAGYAQFFVCWAZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.55, ALogP 4.42, HBA 4, HBD 1, PSA 35.94, QED 0.52
Compound (SMILES): O[C@@H](CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: OEXICQMUXBUJAC-SANMLTNESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.56, ALogP 4.14, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc3ccccc3c(O)c12
InChIKey: IGRXSENERVFLIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CCCN(CCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1
InChIKey: UWBMUVYDKVGMFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.5, ALogP 3.4, HBA 5, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)[nH]c2n(CCC)c1=O
InChIKey: INJQPSYQXPYCIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 654.79, ALogP 1.71, HBA 10, HBD 5, PSA 181.24, QED 0.11
Compound (SMILES): CN1CCN(c2cccc3ccoc23)CC1
InChIKey: WVJLZVJDZRVJOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 216.28, ALogP 2.18, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2cccc3ccccc23)CC1
InChIKey: CBXOHTSDEDXNDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.5, ALogP 4.44, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): c1cc2c(c(N3CCN(CC4CCCCC4)CC3)c1)OCCO2
InChIKey: BJDAEVOQSZRCRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 316.45, ALogP 3.16, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OCc1ccccc1
InChIKey: STFANTOCZIWBIA-VAWYXSNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 462.51, ALogP 2.74, HBA 9, HBD 0, PSA 89.51, QED 0.42
Compound (SMILES): CN(C)CCc1c[nH]c2cc3c(cc12)CCCO3
InChIKey: GDVHTKPSUKLKSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): NCC(Cl)CON
InChIKey: KJTAOSMTDQEWCW-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 124.57, ALogP -0.56, HBA 3, HBD 2, PSA 61.27, QED 0.39
Compound (SMILES): CN(C)CC(O)CON
InChIKey: IEHKJRSMRUEWBW-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 134.18, ALogP -1.2, HBA 4, HBD 2, PSA 58.72, QED 0.47
Compound (SMILES): CCCC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: XFCZEEYKHOYYFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): C=CCC1(C(=O)NCC)c2ccccc2-c2ccccc21
InChIKey: OLRCQLMZMRGGJR-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 277.37, ALogP 3.67, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QQYBSVWWEQVBIX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor was determined using [3H]5-HT as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.45, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(CCC)c1=O
InChIKey: MDLFEEQKIXFVCI-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 367.45, ALogP 2.47, HBA 7, HBD 1, PSA 87.84, QED 0.68
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: ZPWRQSPJFYPJQB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 465.6, ALogP 4.36, HBA 6, HBD 0, PSA 54.26, QED 0.4
Compound (SMILES): COc1cccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)c1
InChIKey: RHAHEVBCZKRXLQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.53, ALogP 3.01, HBA 7, HBD 0, PSA 70.21, QED 0.64
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc([N+](=O)[O-])cc5)CC4)ncnc13)CCCC2
InChIKey: NWDZIFVRECEPHK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 431.5, ALogP 2.91, HBA 8, HBD 0, PSA 104.12, QED 0.45
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5cccc([N+](=O)[O-])c5)CC4)ncnc13)CCCC2
InChIKey: JONDDYSAXIINNC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 431.5, ALogP 2.91, HBA 8, HBD 0, PSA 104.12, QED 0.45
Compound (SMILES): O[C@H](CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: OEXICQMUXBUJAC-AREMUKBSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.56, ALogP 4.14, HBA 4, HBD 1, PSA 35.94, QED 0.57