lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [3H]C([3H])([3H])Oc1cncc(C#Cc2ccccn2)c1
InChIKey: VRTFKUFTEWQHDD-RLXJOQACSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro functional potency using an automated assay employing LtK-cells stably expressing human recombinant mGlu5 receptor by measuring changes in cytosolic [Ca2+] concentration
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 210.24, ALogP 1.89, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): [3H]C([3H])([3H])OCc1cncc(C#Cc2csc(C)n2)c1
InChIKey: AWDRAHDWMICWJM-BHTRQJOGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro functional potency using an automated assay employing LtK-cells stably expressing human recombinant mGlu5 receptor by measuring changes in cytosolic [Ca2+] concentration
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 244.32, ALogP 2.39, HBA 4, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(C#CCCCC[18F])cc1)C(=O)O
InChIKey: DJFLQKKXERRBMK-UVMBWLQCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.43, ALogP 2.57, HBA 3, HBD 2, PSA 83.47, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(OCC(CO)C[18F])cc2)cc1
InChIKey: DOBWIGMMBODBND-YQBCICDLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.42, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): NC(=O)c1cccc2cc(-c3ccccc3)nn12
InChIKey: VWYWFLHYXWCHMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 237.26, ALogP 2.1, HBA 3, HBD 1, PSA 60.39, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCCC[C@H]2C(=O)NO)cc1
InChIKey: BDCJZZXWIQJYLP-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 418.52, ALogP 2.95, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCOC(=O)C1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CCC1c1ccccc1
InChIKey: IPBOROXXRHATRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@H](O)C(O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-ZXXMMSQZSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibitory activity measured against alpha-galactosidase of coffee bean by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): N[C@H](CCCC(=O)O)C(=O)O
InChIKey: OYIFNHCXNCRBQI-SCSAIBSYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 161.16, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@H]1CN2CC[C@@H]1C2
InChIKey: YTPZYIBUXWNHIP-CABCVRRESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.41, ALogP 2.39, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): COc1ccccc1C/N=C(\S)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1
InChIKey: WCQIHTJOGPSGGV-SXOMAYOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 544.72, ALogP 4.33, HBA 4, HBD 2, PSA 74.24, QED 0.23
Compound (SMILES): COc1ccccc1C/N=C(\S)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1
InChIKey: WCQIHTJOGPSGGV-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 544.72, ALogP 4.33, HBA 4, HBD 2, PSA 74.24, QED 0.23
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CNC(=O)CN
InChIKey: XZQBKIYIWLHZIO-WMLDXEAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.41, ALogP 0.89, HBA 3, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC2CCCC1N2Cc1ccc(F)cc1
InChIKey: KBMHZDMOELXKBL-YHDJDMAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 417.91, ALogP 4, HBA 4, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)[C@H](C)c3ccccc3)n(C)c(=O)c3ncccc23)cc1
InChIKey: VEDXOPSEGUKALQ-GOSISDBHSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.51, ALogP 4.74, HBA 4, HBD 0, PSA 55.2, QED 0.49
Compound (SMILES): CN1CC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-QZLCNWOESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-HIMXKBDZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): COc1ccc(N(CC(=O)O)C(=O)[C@H](C)CS)cc1OC
InChIKey: NJDAYGPSIZTEGR-SECBINFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 313.38, ALogP 1.69, HBA 5, HBD 2, PSA 76.07, QED 0.75
Compound (SMILES): Cn1cncc1CN1C[C@@H](N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: XIVVAPJAZVPZQR-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 503.65, ALogP 4.18, HBA 7, HBD 0, PSA 82.23, QED 0.38
Compound (SMILES): CCCCCCCC[C@H](O)Cn1cc2c(N)ncnc2n1
InChIKey: AHEGQNDGYVLQET-LBPRGKRZSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 291.4, ALogP 2.52, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-FCHUYYIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: PAIJMERJJOWHIB-DEOSSOPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 391.56, ALogP 4.06, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WRXCRVWEQSXNRB-VTMRUAGOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 654.85, ALogP 4.81, HBA 7, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-GKIKGMKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): OC[C@H]1[C@@H](O)[C@@H](O)CN1Cc1ccccc1
InChIKey: SBDAWMSBMQBJRA-SDDRHHMPSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase expressed in Escherichia coli WK6
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 223.27, ALogP -0.42, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QSSNQOOVGHTMHO-RTNMLALUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: LMVPHCDFYOQSPW-WNZKHMNESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 620.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QZEZPWVBBFUEMR-HBSKCKHJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 620.64
Compound (SMILES): COc1ccc([C@H]2CCN(C(N)=O)C2)cc1OC1CCCC1
InChIKey: DXZXLXTURIDBSB-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 304.39, ALogP 2.88, HBA 3, HBD 1, PSA 64.79, QED 0.93
Compound (SMILES): COC(=O)N1CC[C@@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: ZSJIVPYJQSYHBN-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 319.4, ALogP 3.57, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): c1ccc([C@@H](C2CC3CC3C2)N2CCCCC2)cc1
InChIKey: ZNUHCCMRLCJRTH-HLYMMOCJSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity of compound against Phencyclidine receptor by displacement of [3H]TCP
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 255.41, ALogP 4.26, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): c1ccc([C@H](C2CC3CC3C2)N2CCCCC2)cc1
InChIKey: ZNUHCCMRLCJRTH-VHYNJHTPSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity of compound against Phencyclidine receptor by displacement of [3H]TCP
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.41, ALogP 4.26, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(NC(CCC(=O)N1c2ccccc2C[C@@H]1C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: QGHAKHPDYFMTMY-UHUGOGIASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.43, ALogP 2.19, HBA 5, HBD 3, PSA 133.24, QED 0.59
Compound (SMILES): O=C(N[C@@H](CCC(=O)N1c2ccccc2CC1C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: QGHAKHPDYFMTMY-ATNAJCNCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.43, ALogP 2.19, HBA 5, HBD 3, PSA 133.24, QED 0.59
Compound (SMILES): Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)C(NC(=O)C(O)C(F)(F)F)CC(C)(C)O2
InChIKey: CHLLVQZFMABVHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 539.38, ALogP 6.67, HBA 4, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): C1c2c(-c3nnn[nH]3)n[nH]c2C2CC12
InChIKey: DKSPRNJUDCWTID-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 188.19, ALogP 0.25, HBA 4, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): CCC[C@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-PRHRQKLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-CDTUDGABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected onto CHO cells using [3H]DAMGO
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CO[C@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-LYSZIEQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human opioid mu receptors transfected onto CHO cells using [3H]DAMGO
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CCO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: YLGFGFSODXCCQV-RQHHNQSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CCC[C@@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-QQAQEGDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCNC(=O)CCC2=C3C(C)=CC(C)N3[B-](F)(F)n3c(C)cc(C)c32)c2ccccn2)cc1
InChIKey: GWQZQMFGEAWNQU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 673.68
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N)CC2
InChIKey: HFPMXDMZJUJZBX-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of G-protein beta1gamma2 (unknown origin) by flow cytometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.41, ALogP 2.69, HBA 6, HBD 1, PSA 80.01, QED 0.91
Compound (SMILES): CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChIKey: YBCNXCRZPWQOBR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): N[C@H]1CCc2ccccc2C1
InChIKey: LCGFVWKNXLRFIF-JTQLQIEISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro binding affinity of compound towards bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 147.22, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: XRGRFIJPNWJGGI-UHFFFAOYSA-O
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of human CCR1 transfected in CHO cells incubated for 1 hr in presence of 125I-chemokine by radioactivity based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.64, ALogP 6.01, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: GLDYHLSKVOYFPU-FSJBWODESA-O
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of human CCR1 transfected in CHO cells incubated for 1 hr in presence of 125I-chemokine by radioactivity based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.65, ALogP 6.32, HBA 2, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): C[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: GTHCXFVEFGHMCA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.53, ALogP 4.46, HBA 3, HBD 0, PSA 27.69, QED 0.52
Compound (SMILES): CN(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: MYMXZYVALFYXSE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.5, ALogP 4.31, HBA 4, HBD 0, PSA 30.93, QED 0.57
Compound (SMILES): CC/C=N/OCC(O)CNC(C)(C)C
InChIKey: AJULDGAPFSVVHF-WUXMJOGZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity to rat brain membrane adrenergic beta-1 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.5
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCO/N=C/C(O)CNC(C)(C)C
InChIKey: XTWDPMSYYKHNOK-YRNVUSSQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity to rat brain membrane adrenergic beta-1 receptor
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XNHZXMPLVSJQFK-UHFFFAOYSA-O
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist at CCR5 (unknown origin) assessed as inhibitory constant
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1
InChIKey: DJLLHNLJLSEKHJ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-QWHCGFSZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): N=C(N)N/N=C/c1ccc2c(c1)OCO2
InChIKey: FVNHMHIVPIUGPW-UUILKARUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 206.21, ALogP 0.23, HBA 4, HBD 3, PSA 92.72, QED 0.37
Compound (SMILES): COC(=O)[C@H](c1ccc(C)cc1)[C@H]1CCCCN1
InChIKey: WJZNCJIOIACDBR-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 247.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: JUKMAYKVHWKRKY-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CCO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: PBKSFWKGDJOFHZ-RULNCXCMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 73.33 nM (pChEMBL 7.130000114440918)
Descriptors: MW 360.37, ALogP -2.74, HBA 7, HBD 6, PSA 189.72, QED 0.2
Compound (SMILES): CCCCCCCCO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: GAEDSJMECGQJNI-QBBQCFRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 45.49 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.53, ALogP -0.4, HBA 7, HBD 6, PSA 189.72, QED 0.12
Compound (SMILES): CCCCCO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: FFPBJGZMEYGLFK-PWRGDLIESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 35.57 nM (pChEMBL 7.449999809265137)
Descriptors: MW 402.45, ALogP -1.57, HBA 7, HBD 6, PSA 189.72, QED 0.13
Compound (SMILES): c1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: LJIRQKCQUPMGIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human H3 receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 292.38, ALogP 4.15, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: WFLHEXUTTRRXFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1
InChIKey: RDBUEZAMXPXNRH-UHFFFAOYSA-O
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.37, ALogP 3.92, HBA 1, HBD 1, PSA 28.9, QED 0.53
Compound (SMILES): NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AOFNEGJMWUVJQQ-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 5.33, HBA 6, HBD 2, PSA 99.88, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MENQCIVHHONJLU-YZRLXODZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 398.57, ALogP 4.42, HBA 4, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: WRPOZQFPVOIPSJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.31, ALogP 4.26, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: BKTIMQBBWPUUCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.98, ALogP 4.5, HBA 9, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c12.O=C(O)C(=O)O
InChIKey: GXZAKHNZDZWTDH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.33, ALogP 4.26, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: GLMVMQXWYMJJQA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.33, ALogP 4.26, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccccc4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: DIKGPWVGRRHAKZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.66, HBA 3, HBD 2, PSA 48.49, QED 0.76
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)c1
InChIKey: SEFPJLPOFRMGEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.59, ALogP 4.46, HBA 9, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ccc(OCCF)cc23)CC1
InChIKey: JAJJLYDIXJELRC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.35, ALogP 4.76, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c12.O=C(O)C(=O)O
InChIKey: FTWLMQRWYILDDU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 376.46, ALogP 3.66, HBA 4, HBD 2, PSA 66.05, QED 0.57
Compound (SMILES): CC(Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12)C12CC3CC(CC(C3)C1)C2
InChIKey: MNSFFRMNWXMIHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.66, ALogP 5.19, HBA 8, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: AFEOLFPUJYURJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 469.98, ALogP 4.46, HBA 8, HBD 0, PSA 80.46, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1sccc12
InChIKey: YVFSTSJRIZSJNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 544.41, ALogP 4.28, HBA 10, HBD 1, PSA 107.71, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3cccc(OCCF)c23)CC1
InChIKey: PXUGVMBTUUMPQD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.35, ALogP 4.76, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: YOZKWQSSNGTVAW-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR luciferase assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 561.72, ALogP 5.61, HBA 5, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2c1.O=C(O)C(=O)O
InChIKey: OBIVCDXDPAEMMC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.46, ALogP 3.66, HBA 4, HBD 2, PSA 66.05, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: RREXTSILCFSOLM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.29, ALogP 3.81, HBA 3, HBD 2, PSA 52.15, QED 0.72
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cnccn2)ccc1O
InChIKey: NUBCWGBHAYLKBS-FRKPEAEDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): CN1CCc2cc3c(c4c2c1cc1ccccc14)OCO3
InChIKey: YUWBTKIVDAWQHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 277.32, ALogP 3.71, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(Br)cc1
InChIKey: PTSBVBCAYLTQNL-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.2, ALogP 3.12, HBA 6, HBD 0, PSA 87.26, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1
InChIKey: RHVQGNOZEPBSSD-BQYQJAHWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 301.3, ALogP 2.36, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ccc(/C=C/C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: IJUNVQOREZBHKC-BQYQJAHWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 315.33, ALogP 2.66, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: BUHRXTFCHFVRAR-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 331.33, ALogP 2.36, HBA 7, HBD 0, PSA 96.49, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(C(C)C)cc1
InChIKey: XTUYBOXHWRYPPU-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 3.48, HBA 6, HBD 0, PSA 87.26, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: AFISYERGFLOUQT-FMIVXFBMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 377.4, ALogP 4.02, HBA 6, HBD 0, PSA 87.26, QED 0.27
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIKey: JONMXSMABKQCRS-FMIVXFBMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.43, ALogP 3.94, HBA 7, HBD 0, PSA 96.49, QED 0.23
Compound (SMILES): O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIKey: HNECGPFIYSOYHF-HZLVTQRSSA-N
Target: ribose-5-phosphate isomerase (SINGLE PROTEIN), Spinacia oleracea
UniProt: Q8RU73
Assay: Competitive inhibition of Spinacia oleracea RPIA using D-ribose-5-phosphate as substrate
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 246.11, ALogP -2.74, HBA 6, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): O=C(O)c1cc2sccc2s1
InChIKey: GVZXSZWCZGKLRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 184.24, ALogP 2.66, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: LMJANEYNZOFINJ-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.3, ALogP 2.26, HBA 8, HBD 0, PSA 130.4, QED 0.33
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: AWPASOZUABXVOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.65, ALogP 4.5, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(F)cc1
InChIKey: GZMNVFUTIXSVMI-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 319.29, ALogP 2.5, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: QKYBBNMPJXASCG-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 335.75, ALogP 3.01, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1F
InChIKey: NRCCVAAPDNQWEP-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 41260 nM (pChEMBL 4.380000114440918)
Descriptors: MW 319.29, ALogP 2.5, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1Cl
InChIKey: QBNMUADYOCPTHB-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 36450 nM (pChEMBL 4.440000057220459)
Descriptors: MW 335.75, ALogP 3.01, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1Br
InChIKey: OXGPOTGNEOKMQX-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 44850 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.2, ALogP 3.12, HBA 6, HBD 0, PSA 87.26, QED 0.33
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIKey: CTAHCBONHHOZRK-BQYQJAHWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.33, ALogP 2.36, HBA 7, HBD 0, PSA 96.49, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: DDFVEPVOFUZFCZ-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 19340 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.3, ALogP 2.26, HBA 8, HBD 0, PSA 130.4, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1cccc(F)c1
InChIKey: CYFPQVFLFVUCKY-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 319.29, ALogP 2.5, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): COc1cccc(/C=C/C(=O)OCCn2c([N+](=O)[O-])cnc2C)c1
InChIKey: NYLURTZYLDYWMN-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 18820 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.33, ALogP 2.36, HBA 7, HBD 0, PSA 96.49, QED 0.33
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)cc1
InChIKey: AEQHEVDDTLOOMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.67, ALogP 4.74, HBA 5, HBD 0, PSA 25.85, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: GXAJAEYMTGMWDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)n4)CC3)CC2)c1
InChIKey: PBQPCCMEDMVKBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.66, ALogP 4.2, HBA 5, HBD 0, PSA 25.85, QED 0.55