lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2cc(O)c(O)cc2c1
InChIKey: RXQRHIPYRUMSHM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibitory concentration against Bcl-xl
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): COc1ccc(C(=O)c2ccn(CC(=O)O)c2)cc1
InChIKey: ZAFAHFJMMWUPEV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 1.81, HBA 4, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): O=C1/C(=C\c2ccccc2[N+](=O)[O-])Oc2c1ccc(O)c2O
InChIKey: VNOVGZZRFPHODV-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.24, ALogP 2.62, HBA 6, HBD 2, PSA 109.9, QED 0.38
Compound (SMILES): CCCN[C@H]1CCc2ccc(OC)cc2C1
InChIKey: RMRODALMKPMZFW-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 3206 nM (pChEMBL 5.489999771118164)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC(N)CC2
InChIKey: ZNWNWWLWFCCREO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 5825 nM (pChEMBL 5.239999771118164)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CC(C)c1csc(/C=C/c2ccn3c(=O)c(-c4nnn[nH]4)cnc3c2)n1
InChIKey: SVYKCMUJCHOQMW-ONEGZZNKSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Protein binding affinity for human serum albumin was measured
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 365.42, ALogP 2.62, HBA 8, HBD 1, PSA 101.72, QED 0.6
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIKey: JOQGMLCUDWVQRM-MASUEJKISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 821.07, ALogP 8.88, HBA 8, HBD 4, PSA 151.26, QED 0.04
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIKey: VZLIKMVDZRJBSV-HUJYFTBVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 793.01, ALogP 8.1, HBA 8, HBD 4, PSA 151.26, QED 0.04
Compound (SMILES): CC(C)CC(N)C(O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIKey: DEDGWGRBYGQEIJ-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 375.42, ALogP -1.09, HBA 6, HBD 6, PSA 179.05, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNC1CCCCC1)CC2
InChIKey: RDVRQFLTPAHWLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 261.36, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): O=C1/C(=C\c2ccccc2C(F)(F)F)Oc2c1ccc(O)c2O
InChIKey: QAPLXVYEMYDNIJ-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 322.24, ALogP 3.73, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): O=C1/C(=C\c2ccccc2Cl)Oc2c1ccc(O)c2O
InChIKey: JPEMNVVEBPSYRM-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.69, ALogP 3.37, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): c1ccc(CC2CCN(CCCCC3CCCc4ccccc43)CC2)cc1
InChIKey: BDVZYHSLLRBSCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.57, ALogP 6.23, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CC(=O)OCc1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: OJISGWFVLDLTSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 382.5, ALogP 3.86, HBA 5, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCC(Cc2ccccc2)CC1
InChIKey: WRFURAZNSFDBGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki < 0.14 nM (pChEMBL 9.854000091552734)
Descriptors: MW 377.57, ALogP 5.85, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2C)c(C)c1
InChIKey: OAKACKCADRSBBV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.56, ALogP 5.51, HBA 5, HBD 2, PSA 80.04, QED 0.39
Compound (SMILES): CCCN1C=CC(C)=C2C(=O)NC(N)N=C21
InChIKey: YWSKAQWSPONVPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CC(C)c1csc(COc2ccn3c(=O)c(-c4nnn[nH]4)cnc3c2)n1
InChIKey: XXCNORNMENTBKD-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Protein binding affinity for human serum albumin was measured
Measurement: Kd = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 369.41, ALogP 2.03, HBA 9, HBD 1, PSA 110.95, QED 0.57
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCCCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIKey: PDYZULBASCNBLF-LHBDIWRGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 849.12, ALogP 9.66, HBA 8, HBD 4, PSA 151.26, QED 0.03
Compound (SMILES): Nc1cccc(OCCCNC[C@@H]2COc3ccc(O)cc3O2)c1
InChIKey: XQRSLRUXPXVCRY-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 330.38, ALogP 2.17, HBA 6, HBD 3, PSA 85.97, QED 0.53
Compound (SMILES): O=[N+]([O-])c1c[nH]cn1
InChIKey: VYDWQPKRHOGLPA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 113.08, ALogP 0.32, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-DQTAUTPRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-WUUXXMBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 926.08, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): NC1N=C2C(=CC=CN2Cc2ccccc2)C(=O)N1
InChIKey: BIAHJMNFQFOCFO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 254.29, ALogP 0.71, HBA 4, HBD 2, PSA 70.72, QED 0.82
Compound (SMILES): CN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: FGVRTYRQFSJVAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 178.19, ALogP -0.86, HBA 4, HBD 2, PSA 70.72, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(C)O)c2)CC1
InChIKey: SVCXFQYPKFXEAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 354.49, ALogP 3.85, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): CCCCCCC(=O)O/C=C\Cn1cc(C)c(=O)[nH]c1=O
InChIKey: ONFURSSDCGGGJA-YFHOEESVSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.35, ALogP 1.87, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(O)c3ccccc3)c2)CC1
InChIKey: DXKPKHZYFJOYGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.57, ALogP 4.88, HBA 4, HBD 1, PSA 35.94, QED 0.6
Compound (SMILES): Cc1cn(C/C=C\OC(=O)CC(C)(C)C)c(=O)[nH]c1=O
InChIKey: XXUUQEGTIYRCQI-ALCCZGGFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.32, ALogP 1.34, HBA 5, HBD 1, PSA 81.16, QED 0.67
Compound (SMILES): Cc1cn(C/C=C\COC(=O)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: CGHDSAIDSNNGFT-WAYWQWQTSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.32, ALogP 0.99, HBA 5, HBD 1, PSA 81.16, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CC2
InChIKey: YYWKTRKCIFXYID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.45, ALogP 3.69, HBA 5, HBD 2, PSA 63.61, QED 0.63
Compound (SMILES): CC(C)CCNC(=O)[C@H](O)[C@@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-UONOGXRCSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was evaluated for the inhibition of Leucine aminopeptidase from porcine kidney and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CCC(C)C)C=C1
InChIKey: NAWLBWMUPRTSGE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 248.33, ALogP 0.95, HBA 4, HBD 2, PSA 70.72, QED 0.78
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1
InChIKey: JFHPIYDRBRORCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 234.3, ALogP 0.56, HBA 4, HBD 2, PSA 70.72, QED 0.73
Compound (SMILES): CC(C)N1C=CC=C2C(=O)NC(N)N=C21
InChIKey: UYEHZVYJLCINRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.63
Compound (SMILES): CC(C)CN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: UTLUAUJSXNWJNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.28, ALogP 0.17, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C#N)c1
InChIKey: VUGCAPQTINWIHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 419.53, ALogP 5.53, HBA 5, HBD 0, PSA 59.43, QED 0.38
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2)c1
InChIKey: OMUMLNYJHYDQDZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.51, ALogP 5.3, HBA 5, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIKey: XGTNUCHNESAIMN-BBMGVUBMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 764.96, ALogP 7.32, HBA 8, HBD 4, PSA 151.26, QED 0.05
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: TTZWDLZPHOQUAU-INIZCTEOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 547.5, ALogP 6.78, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: TTZWDLZPHOQUAU-MRXNPFEDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 547.5, ALogP 6.78, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
InChIKey: OHHWEUDPXJDZGT-SFHVURJKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 582.56, ALogP 2.5, HBA 9, HBD 2, PSA 137.31, QED 0.43
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)c3ccccc3)c2C1
InChIKey: GAWSEPLTZHMFKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 335.49, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2NC(=O)O)c1
InChIKey: YTGANARXNLBQDW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.53, ALogP 5.39, HBA 6, HBD 2, PSA 102.04, QED 0.36
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(c1ccccc1)c1nnn[nH]1
InChIKey: ZELQUYXTQDXAIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to angiotensin AT1 receptor in rabbit aortic rings
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.58, ALogP 4.32, HBA 7, HBD 1, PSA 88.41, QED 0.4
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LGRKVVHGUJOXEN-RFAQCYHYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1032.16
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccccc2C(O)c2ccccc2)CC1
InChIKey: VAYSMURKORGEQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 4.4, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CCCN1C=C(C)C=C2C(=O)NC(N)N=C21
InChIKey: AHWADGOGVAPUSM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CC1=CC=C2C(=O)NC(N)N=C2N1C
InChIKey: QORTUZFRDCQSSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C#N)c2C1
InChIKey: LDGNEHVXBOCTNU-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 256.39, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C#N)c2C1
InChIKey: LDGNEHVXBOCTNU-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 256.39, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C(=O)OC)c1
InChIKey: OAOQVFREJZTPOH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.56, ALogP 5.45, HBA 6, HBD 0, PSA 61.94, QED 0.32
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CNC3=S)c2)CC1
InChIKey: FHAMXFSWEPGOOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.6, ALogP 3.01, HBA 5, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCC3)cc2)CC1
InChIKey: FQWVDNDCLCTKQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.58, ALogP 4.39, HBA 4, HBD 0, PSA 18.95, QED 0.69
Compound (SMILES): CN1C2CCC1C(c1ccc(Cl)cc1)C2
InChIKey: GIBMVDGLFWHJMW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: The compound was tested for the inhibition of binding of [3H]epibatidine to central nicotinic acetylcholine receptor (nAChR) in rat brain.
Measurement: Kd = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 221.73, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2-c2nn[nH]n2)c1
InChIKey: KISRTCGHXIJOLE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 462.56, ALogP 4.84, HBA 7, HBD 1, PSA 90.1, QED 0.38
Compound (SMILES): CCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: FVWLPLVHCKQEFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.59
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)[C@@H](C)c3ccccc3)n(C)c(=O)c3ncccc23)cc1
InChIKey: VEDXOPSEGUKALQ-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.51, ALogP 4.74, HBA 4, HBD 0, PSA 55.2, QED 0.49
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(=O)c3ccccc3)c2C1
InChIKey: GAWSEPLTZHMFKG-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 335.49, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C1CCC2=C(CCc3cc(F)ccc32)N1
InChIKey: FYCUNXXKORUIDD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 217.24, ALogP 2.39, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C1CCC2=C(CCc3c(F)cccc32)N1
InChIKey: HBMUZOKKGPWMJB-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 217.24, ALogP 2.39, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCN1C=C(C)C=C2C(=O)NC(N)N=C21
InChIKey: NENPVXRQJYZLBI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.63
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C(=O)OC)c1ccccc1
InChIKey: GBGLYOQUQCNAPY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.57, ALogP 4.94, HBA 6, HBD 0, PSA 60.25, QED 0.39
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C#N
InChIKey: MWLIILCWIIOLDI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.53, ALogP 4.73, HBA 5, HBD 0, PSA 74.81, QED 0.46
Compound (SMILES): C=C(CCC12OC(C(=O)OCc3ccccc3)C(O)(C(=O)O)C(C(=O)O)(O1)[C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WMFDFSMUXDGMBY-VUCKYWBMSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Tested in vitro in rat liver squalene synthase assay (RLSS)
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 780.86, ALogP 4.54, HBA 12, HBD 4, PSA 212.42, QED 0.07
Compound (SMILES): C=C(CCC12OC(C(=O)OC)C(O)(C(=O)O)C(C(=O)O)(O1)[C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DRLUHPJSBQSQET-IGKLTUDRSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Tested in vitro in rat liver squalene synthase assay (RLSS)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 704.77, ALogP 2.97, HBA 12, HBD 4, PSA 212.42, QED 0.08
Compound (SMILES): COc1ccc2c(c1)C(CNC(=O)C(F)(F)F)CC2
InChIKey: DANSBSBFZAMOOR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 273.25, ALogP 2.4, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1-c1nn[nH]n1
InChIKey: VAEBNAZFCFYVNW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.56, ALogP 4.04, HBA 7, HBD 1, PSA 105.48, QED 0.41
Compound (SMILES): CC1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: XFVDWMDSPPMLIZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Synergistic activity towards retinoic acid receptor-alpha
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.58, ALogP 7.37, HBA 2, HBD 1, PSA 49.66, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=C(Cc1ccccc1)C2
InChIKey: JDDDHXPCWLVPQC-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 375.39, ALogP 4.32, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCOC(=O)c1c(CCN2C(=O)c3ccccc3C2=O)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: SRNXSRVPKVEXIE-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 531.65, ALogP 4.65, HBA 6, HBD 0, PSA 84.63, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[C@@H](CCNC(C)=O)CC2
InChIKey: UOVGAGSCHHZUPU-GFCCVEGCSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 233.31, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C(=O)O)c1ccccc1
InChIKey: LGPFRUPJEGCECD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 440.55, ALogP 4.85, HBA 5, HBD 1, PSA 71.25, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC(=O)N1C
InChIKey: IEHRLIRLTIHPQO-ZIAGYGMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 245.32, ALogP 2.35, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccc(F)cc3CC[C@H]21
InChIKey: YPMSVDVECSNPIS-CHWSQXEVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 233.29, ALogP 2.48, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C(=O)c3ccccc3)c2C1
InChIKey: GAWSEPLTZHMFKG-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.49, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): Cc1cc(C)c2ncnc(N(C)c3ccccc3)c2c1
InChIKey: LDGFERKUXMZLFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.34, ALogP 4.01, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cc1ccccc1/C=C1/Oc2c(ccc(O)c2O)C1=O
InChIKey: UIUOEAZOJXQSJZ-MDWZMJQESA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): O=C1/C(=C\c2ccccc2O)Oc2c1ccc(O)c2O
InChIKey: YWTKUYLVINPPSK-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): CCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIKey: VFLIAOADZYMAPN-LFIBNONCSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.35, ALogP 3.89, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCCC1
InChIKey: OECXRJKGMSAVLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1I
InChIKey: PHUCMVLESYNLLQ-YVLHZVERSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 536.37, ALogP 4.62, HBA 4, HBD 1, PSA 64.09, QED 0.28
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1cc(F)ccc1F
InChIKey: HTEDINUDVZQVRJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.55, ALogP 5.76, HBA 5, HBD 1, PSA 71.25, QED 0.3
Compound (SMILES): N[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: NHZUIHJUVWDGGV-RNPORBBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 742.64
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@@H](NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIKey: FWFCALLHZITRMJ-MEKGRNQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 934.66
Compound (SMILES): CCCN1C(C)=CC=C2C(=O)NC(N)N=C21
InChIKey: AAAKPBKWFMPTSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CC1=CN(C(C)C)C2=NC(N)NC(=O)C2=C1
InChIKey: CTFGANGSIIDBSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.67
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2C(=O)O)c1
InChIKey: NWCXGMGNFHGHFQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.51, ALogP 5, HBA 6, HBD 1, PSA 90.01, QED 0.41
Compound (SMILES): CCc1cn(/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: RWIRMQAZTHOBJU-UNOMPAQXSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.53, ALogP 4.58, HBA 4, HBD 1, PSA 64.09, QED 0.41
Compound (SMILES): c1ccc2c(c1)CCCC2CCCN1CCCCC1
InChIKey: ATEDSMZPEGWBHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 257.42, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): c1scc2c1CCCC2CCCN1CCCCC1
InChIKey: BBNMLLGFLOGDDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 263.45, ALogP 4.43, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCCCC1)CCC2
InChIKey: VPFKRKYVDOVZFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1
InChIKey: MUSZSITXXJNLPD-SJORKVTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 267.33, ALogP 3.9, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1
InChIKey: NGADMKRMBVYAPF-BDJLRTHQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 253.3, ALogP 3.51, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): CC1CN(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC1=O
InChIKey: QUMGQQIIAAEFAK-QXMHVHEDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 440.54, ALogP 4.74, HBA 3, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccccc1)CC2
InChIKey: IZHNFAXQQKJDFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 313.4, ALogP 3.14, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): Cc1c(N)cccc1OCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GABQPBMPECTDTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 342.44, ALogP 3.04, HBA 5, HBD 3, PSA 76.74, QED 0.53
Compound (SMILES): CCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: MXDGGXFYRPIYDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 249.35, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): C1=C(CCCCN2CCCCC2)c2ccccc2CC1
InChIKey: QZTMXDNNFGQPIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 269.43, ALogP 4.67, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: DHLYGGUMBUHVOV-LICLKQGHSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.37, ALogP 3.99, HBA 6, HBD 3, PSA 96.22, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C#N)c1ccc(C)cc1
InChIKey: MGKPQIRXHCVVFK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.58, ALogP 5.59, HBA 5, HBD 0, PSA 57.74, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3)c2)CC1
InChIKey: IOOQIYLBXKDKDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.6, ALogP 4.78, HBA 4, HBD 0, PSA 18.95, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNc3ccc(F)cc3)c2)CC1
InChIKey: XDBNRZXPEASSBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 433.57, ALogP 5.55, HBA 4, HBD 1, PSA 27.74, QED 0.5
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2C#N)c1
InChIKey: FGIBVFGYWSDJPX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.52, ALogP 5.17, HBA 6, HBD 0, PSA 76.5, QED 0.39
Compound (SMILES): Cc1cn(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: USPUJYKLLCVTLC-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 440.54, ALogP 4.63, HBA 4, HBD 1, PSA 64.09, QED 0.3
Compound (SMILES): CC(C#N)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GWZQYZICYXDPFF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 253.3, ALogP 3.12, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): N#CC[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PSUVUCFAOBYJQU-CQSZACIVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.3, ALogP 3.34, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): Cc1ccc(OCCCNCC2CCc3ccc(O)cc3O2)cc1N.O=C(O)C(=O)O
InChIKey: MLSXNFCOULWXLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 342.44, ALogP 3.04, HBA 5, HBD 3, PSA 76.74, QED 0.53
Compound (SMILES): CCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: FQZDLUSRTRBMQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1c([Se]c2[nH]c3ccccc3c2C[C@@H](NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIKey: WZACGJSPDNLOEJ-MEKGRNQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 855.7
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCOc1cccc(N)c1)CC2.O=C(O)C(=O)O
InChIKey: XTNBOODWFDVJEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.52, ALogP 2.39, HBA 6, HBD 3, PSA 102.68, QED 0.44