lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
InChIKey: LRZSTQOJIVKHQO-HRNDJLQDSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.36, ALogP 2.78, HBA 1, HBD 1, PSA 46.97, QED 0.74
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C
InChIKey: JXSVIVRDWWRQRT-BEELBYNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(C(=O)O)O4)c(Cl)c2)CC1
InChIKey: JKIWMIGBZFKLHT-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 502.98, ALogP 3.42, HBA 6, HBD 1, PSA 96.38, QED 0.63
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@H]1C
InChIKey: PRAUVHZJPXOEIF-UQPQHHFRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): COC(=O)/C=C/C1C(c2ccc(C)cc2)C[C@H]2CCC1N2C
InChIKey: SPDGRJFNAKCDPM-DZDSICOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for dopamine transporter was assessed by the ability to displace [3H]WIN-35428 from rat caudate-putamen tissue
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 299.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIKey: BFSSCUMAEUQXSV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for dopamine transporter was assessed by the ability to displace [3H]WIN-35428 from rat caudate-putamen tissue
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 333.48, ALogP 4.75, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CC(O)CC1C(=O)O
InChIKey: RPXARBHABPCWRJ-CKUJCDMFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.49, ALogP 0.71, HBA 5, HBD 4, PSA 106.94, QED 0.51
Compound (SMILES): Nc1[nH]c2ccccc2c2ncnc1-2
InChIKey: WUUCVVFSWNXYRD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 184.2, ALogP 1.64, HBA 3, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1
InChIKey: IPTHFGHOMKEWQH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 469.52, ALogP 1.26, HBA 7, HBD 4, PSA 156.37, QED 0.27
Compound (SMILES): C[C@H](N)CC1CCCCCCC1
InChIKey: LGIMXTCWSDSTPO-JTQLQIEISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against Norepinephrine N-methyl-transferase of bovine adrenal glands
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 169.31, ALogP 3.08, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3Cl)c2=O)c1
InChIKey: MTPIBEHXUUEJRW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.97, ALogP 1.91, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): COc1cc2cccc(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(NC(=O)[C@H](Cc4ccc(CP(=O)(O)O)cc4)NC(C)=O)CCCCC3)c2cc1OC
InChIKey: SLXHIXKJEPUSKD-CONSDPRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration required against Src homology (SH2) domain of Growth factor receptor bound protein 2 by ELISA binding assay
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 767.82, ALogP 2.51, HBA 8, HBD 7, PSA 235.48, QED 0.07
Compound (SMILES): COc1ccc2c(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(NC(=O)[C@H](Cc4ccc(CP(=O)(O)O)cc4)NC(C)=O)CCCCC3)cccc2c1
InChIKey: KROYSCLPCFKFPY-ACHIHNKUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration required against Src homology (SH2) domain of Growth factor receptor bound protein 2 by ELISA binding assay
Measurement: IC50 = 129.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 737.79, ALogP 2.5, HBA 7, HBD 7, PSA 226.25, QED 0.08
Compound (SMILES): c1ccc2c3ncnc-3c(NC3CCCC3)[nH]c2c1
InChIKey: FBHMDUHZDWYXSK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 252.32, ALogP 3.42, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)ccc2c1OCCO2
InChIKey: YSCQEWQIIQUHAR-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (90-100)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.02, ALogP 4.37, HBA 6, HBD 0, PSA 68.31, QED 0.55
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]ccc4c3)c(Cl)c2)CC1
InChIKey: SWIQOJQBTDWCRB-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (20-30)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.97, ALogP 4.68, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): C(=C/c1cccc2ccccc12)\c1ccncc1.Cl
InChIKey: KSAXUCRWXYNAKT-HRNDJLQDSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)(CCCOc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: IFYVGFZZXJZLRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused PPARalpha expressed in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 326.39, ALogP 4.19, HBA 3, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): Cc1ccc(CC2C(c3ccc(C)cc3)C[C@H]3CCC2N3C)cc1
InChIKey: NTQZPTJQKKESBJ-DDASEGNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for dopamine transporter was assessed by the ability to displace [3H]WIN-35428 from rat caudate-putamen tissue
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 319.49, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc(CCCNCCc2ccccc2)cc1
InChIKey: MCXHGJLRTJKZGT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCc1ccc2ccccc2c1
InChIKey: CURRDSALUJDOSU-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 303.45, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIKey: WNGJQAMRMPASQK-JGWWNCMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.53, ALogP 2.28, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): COC(=O)[C@H](c1ccc(C)cc1)[C@H]1CCCCN1C
InChIKey: AICCINZULIOEGV-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 261.36, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H](c1cccc(Cl)c1)C1CCCCN1
InChIKey: QFEWAERCGCLJNU-ZGTCLIOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): C1CNCCNCCNCCN1
InChIKey: QBPPRVHXOZRESW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 172.28, ALogP -1.64, HBA 4, HBD 4, PSA 48.12, QED 0.35
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3F)c2=O)c1
InChIKey: QEIZOZWDTCKRDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.51, ALogP 1.4, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIKey: AIZLSGCCJQCUJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 245.24, ALogP 1.14, HBA 6, HBD 2, PSA 120.96, QED 0.62
Compound (SMILES): Nc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: IFYGTZGKSVPFBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 215.26, ALogP 0.81, HBA 5, HBD 3, PSA 103.84, QED 0.64
Compound (SMILES): Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1
InChIKey: KNMBSJCWXZMBIJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 234.69, ALogP 1.89, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1C
InChIKey: CCEXSBJFYDQYOG-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 281.78, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIKey: LSHQZTYZIYKYSF-WPRPVWTQSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: XDSNFPBIBSWEFN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 302.74, ALogP 1.01, HBA 4, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1cccc(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NCLXUPFISMVJHB-QKNROMDCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 838.76, ALogP 0.85, HBA 11, HBD 11, PSA 352.59, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: WWACLJMMCUOJJQ-QXTIUPHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.66, ALogP 4.46, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)NCCCCc2ccccc2)N1
InChIKey: PTBOMEDDOJHOHX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 421.91, ALogP 2.52, HBA 4, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)NCCCc2ccccc2)N1
InChIKey: GWIFIQIWAVTVNA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.88, ALogP 2.13, HBA 4, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)cc(Cl)c2cccnc12
InChIKey: GZUBGTRIHHDYOX-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 530.48, ALogP 5.8, HBA 5, HBD 0, PSA 62.74, QED 0.38
Compound (SMILES): OCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: HVDACNWEZJRSKO-RRABGKBLSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.39, ALogP 3.68, HBA 1, HBD 1, PSA 24.11, QED 0.71
Compound (SMILES): CCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: XXNGLCMETLHASS-CALJPSDSSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 288.41, ALogP 5.1, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): CC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: XCEVWFNMUAWNHC-ASTDGNLGSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 260.36, ALogP 4.32, HBA 0, HBD 0, PSA 3.88, QED 0.62
Compound (SMILES): Cc1cnccc1/C=C/c1cccc2ccccc12.Cl
InChIKey: KRTRCBDTIMHTOD-RRABGKBLSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Inhibition of choline acetyltransferase (ChAT) activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.32, ALogP 4.71, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)Nc2ccc(F)cc2)N1
InChIKey: UJUJZEJMWIGCFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.79, ALogP 2.16, HBA 4, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): C[S+]([O-])c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: XSWNTHJBWWYKHH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was evaluated for inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.71, ALogP 0.96, HBA 3, HBD 2, PSA 81.26, QED 0.62
Compound (SMILES): Nc1nc(O)c2ncn(CCCCP(=O)(O)O)c2n1
InChIKey: UYWGTMUIXYERMZ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 287.22, ALogP 0.07, HBA 7, HBD 4, PSA 147.38, QED 0.45
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(C(F)(F)F)cc1
InChIKey: FNNOAAOFOLZWHK-QIJBOLTISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 641.75, ALogP 5.1, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(C)cc1
InChIKey: VVUURMRJFCKWKS-DAPRWIEBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 587.78, ALogP 4.39, HBA 7, HBD 3, PSA 144.66, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(F)cc1
InChIKey: VNEKXZFOAMTPSF-QIJBOLTISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 591.75, ALogP 4.22, HBA 7, HBD 3, PSA 144.66, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(C)cc1
InChIKey: MJWWAAUGERVGAB-DPWVVCCPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 601.81, ALogP 4.78, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CC1)C(C)C
InChIKey: RYVUQTWYUUFQLL-RJGXRXQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.63, ALogP 3.24, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2F)c1=O)C(=O)O
InChIKey: OFDAQIKHAJYTBV-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 496.52, ALogP -0.24, HBA 7, HBD 6, PSA 196.47, QED 0.13
Compound (SMILES): NCCc1ccccc1
InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells coexpressing cAMP BRET biosensor assessed as induction of CAMP production after 20 mins by bioluminescence resonance energy transfer assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 121.18, ALogP 1.19, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): C[C@H](N)C1CCCCC1
InChIKey: XBWOPGDJMAJJDG-ZETCQYMHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against Norepinephrine N-methyl-transferase of bovine adrenal glands
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 127.23, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.57
Compound (SMILES): Cc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: ZGWAEUUYBLJLPE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cc4[nH]c(O)nc4cc3Cl)c(Cl)c2)CC1
InChIKey: MGQXQCUUTIULTG-HWKANZROSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (728-860)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.4, ALogP 4.43, HBA 5, HBD 2, PSA 89.53, QED 0.53
Compound (SMILES): CC(C)CC(=O)c1c(O)cc(O)cc1O
InChIKey: VSDWHZGJGWMIRN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of Src in mouse BV2 cells assessed as suppression of LPS-induced NO release preincubated for 1 hr followed by LPS addition measured after 24 hrs by Griess assay
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 210.23, ALogP 2.03, HBA 4, HBD 3, PSA 77.76, QED 0.67
Compound (SMILES): CCCCCNS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: BENGBDOMTMVQCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.84, ALogP 1.69, HBA 4, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: XYIUNVBJJDHGAH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 289.7, ALogP -0.13, HBA 4, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: MTYGYNRUUHCLKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was evaluated for inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.71, ALogP 0.62, HBA 4, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: XFCNITYVNMIFDK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was evaluated for inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.81, ALogP 1.3, HBA 4, HBD 3, PSA 104.37, QED 0.53
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO[Si](C)(C)C(C)(C)C)s1
InChIKey: SPILXEDPGQGHQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 554.79
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(=O)c1ccccc1)C(C)C
InChIKey: YULIVJQGXZSERE-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.57, ALogP 2.39, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3cc4ccc(C(=N)N)cc4o3)C(=O)O)cc2)C1
InChIKey: VWKPFIHYZFRMKQ-ZQRQZVKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.5, ALogP 3.58, HBA 5, HBD 4, PSA 136.63, QED 0.33
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XLUKXKIYQQMPJU-JCYRPKCISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.64, ALogP 3.95, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JEPOEPAUWSAKQH-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): c1ccc(-c2nc3c(NC4CCCC4)[nH]c4ccccc4c-3n2)cc1
InChIKey: NWRVMTIXIRNDKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 328.42, ALogP 5.08, HBA 3, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)c1=O
InChIKey: OECPVFSZEWVKDZ-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 568.58, ALogP -0.35, HBA 9, HBD 5, PSA 225.27, QED 0.09
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: LDBTVAXGKYIFHO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F
InChIKey: GGYXPFIQXDUACT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 298.27, ALogP 2.26, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): CCCS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: HLFTUZASEDOBHI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.77, ALogP 1.4, HBA 4, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
InChIKey: PUMGLGGVAIIWCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)(C)C)Cc1ccccc1
InChIKey: SFBZPAAKHLJDKZ-CHAHKKNJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.78, ALogP 4.47, HBA 7, HBD 3, PSA 144.66, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)SC1CCCC1)Cc1ccc(C)cc1
InChIKey: IJNDNRYJEVFBAJ-OJSCLXAYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50  140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 635.83, ALogP 4.98, HBA 7, HBD 3, PSA 144.66, QED 0.16
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)SC1CCCC1)Cc1ccc(F)cc1
InChIKey: YTLIVXPEYDPJOC-HASNPWSJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50  480 nM (pChEMBL 6.318999767303467)
Descriptors: MW 639.79, ALogP 4.81, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIKey: VKJGUUNWURODIB-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.37, ALogP 1.66, HBA 4, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): CCOC(=O)C(Cc1cc2cc(C(=N)N)ccc2o1)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: BALUOYUEXRRYDQ-ZQRQZVKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.5, ALogP 3.35, HBA 6, HBD 3, PSA 110.57, QED 0.29
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: XSHSZTXMXLVUME-INIZCTEOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1A adrenergic receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 482.54, ALogP 2.07, HBA 9, HBD 2, PSA 136.05, QED 0.56
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
InChIKey: AGRCGQSFFMCBRE-UXMRNZNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3ccc4cc(C(=N)N)ccc4c3)C(=O)O)cc2)C1
InChIKey: FDKBUZKECUQYHR-UXMRNZNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3cc4cc(C(=N)N)ccc4o3)C(=O)O)cc2)C1
InChIKey: ANKWUHWXZPQHEX-ZQRQZVKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.5, ALogP 3.58, HBA 5, HBD 4, PSA 136.63, QED 0.33
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1
InChIKey: DTWNIZBASLVOFO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 461.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 442.5, ALogP 0.79, HBA 8, HBD 3, PSA 149.07, QED 0.47
Compound (SMILES): Nc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1
InChIKey: ULJLXZHDPJDSAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 268.24, ALogP 2.25, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)c(N)n1
InChIKey: MOQBRTUVUCVOLA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.24, ALogP 2.13, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): Nc1ncc(Cc2ccc(O)c(O)c2)c(N)n1
InChIKey: CFFSXRXUCXYBFG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 232.24, ALogP 0.64, HBA 6, HBD 4, PSA 118.28, QED 0.56
Compound (SMILES): Nc1ncc(Cc2cccc(F)c2)c(N)n1
InChIKey: CBOOMIGGTVQYEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 218.24, ALogP 1.37, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1
InChIKey: VHRSWCTVFBWHKE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 301.34, ALogP 2.28, HBA 5, HBD 4, PSA 84.16, QED 0.64
Compound (SMILES): Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3cccc4ccccc34)cc2)C(=O)N1
InChIKey: JFRAGUOIAHJTOM-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.4, ALogP 3.03, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)N1
InChIKey: XGSYUAINDUGIHK-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 329.33, ALogP 1.89, HBA 3, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1
InChIKey: BKRMCDAOAQWNTG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.34, ALogP 4.49, HBA 2, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CN1CCOCC1)C(=O)NO)c1ccccc1
InChIKey: DYKLASPWVUKEIT-QYZOEREBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 434.54, ALogP 0.71, HBA 6, HBD 4, PSA 120, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1
InChIKey: KFRIMCWQVDNABD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 476.54, ALogP 0.71, HBA 9, HBD 4, PSA 169.26, QED 0.26
Compound (SMILES): Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O
InChIKey: KVEVKZQFTWGBHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 103.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 514.56, ALogP 0.87, HBA 10, HBD 3, PSA 167.53, QED 0.39
Compound (SMILES): Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: ZZCGYYMWYHEEBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.53, ALogP 1.1, HBA 8, HBD 3, PSA 149.07, QED 0.46
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1
InChIKey: KHXMQJUWPUOVRU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 357.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.45, ALogP 0.89, HBA 8, HBD 3, PSA 127.82, QED 0.52
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
InChIKey: RBXLABNLPAAXCE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 424.53, ALogP 1.87, HBA 7, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: WWDLLPDVKDJMAJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.56, ALogP 1.4, HBA 8, HBD 3, PSA 149.07, QED 0.45
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: BYMXTSNEMIVBJD-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): Nc1ncc(Cc2ccc(F)cc2)c(N)n1
InChIKey: CYWWLUGRQFFCDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 218.24, ALogP 1.37, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3cc(O)ccc23)CCCCC1
InChIKey: PFCILBBKLLZRAF-CONSDPRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration required against Src homology (SH2) domain of Growth factor receptor bound protein 2 by ELISA binding assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 723.76, ALogP 2.2, HBA 7, HBD 8, PSA 237.25, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccc(O)cc23)CCCCC1
InChIKey: RDKFVKFIXDCKSO-CONSDPRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration required against Src homology (SH2) domain of Growth factor receptor bound protein 2 by ELISA binding assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 723.76, ALogP 2.2, HBA 7, HBD 8, PSA 237.25, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: MNFGRMAJNGDXMU-CONSDPRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 707.76, ALogP 2.49, HBA 6, HBD 7, PSA 217.02, QED 0.09
Compound (SMILES): C[C@@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-MRVPVSSYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C[C@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-QMMMGPOBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): NCCC1CCCCC1
InChIKey: HFACYWDPMNWMIW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against Norepinephrine N-methyl-transferase of bovine adrenal glands
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 127.23, ALogP 1.92, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(CO)O4)c(Cl)c2)CC1
InChIKey: FVEAFWBHBUVJQZ-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.99, ALogP 3.33, HBA 6, HBD 1, PSA 79.31, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1
InChIKey: HTGGAYLWTDOFDK-PKNBQFBNSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.56, ALogP 4.57, HBA 5, HBD 0, PSA 83.76, QED 0.36
Compound (SMILES): Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1
InChIKey: LKDFVWFXUKMAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.24, ALogP 5.88, HBA 2, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1
InChIKey: LWSUAVKYPPCCRD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.53, ALogP 1.89, HBA 8, HBD 5, PSA 132.13, QED 0.2
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: JHYIMLOEEPKELO-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2F)c(=O)n1CC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: QTGRXIGBXXVLEH-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 510.55, ALogP -0.14, HBA 7, HBD 5, PSA 198.97, QED 0.15
Compound (SMILES): C[C@H](N)CC1CCCCC1
InChIKey: GIXSTBOIKJPUKD-QMMMGPOBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against Norepinephrine N-methyl-transferase of bovine adrenal glands
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 141.26, ALogP 2.3, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): CC(N)CC1CCCCCCC1
InChIKey: LGIMXTCWSDSTPO-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against Norepinephrine N-methyl-transferase of bovine adrenal glands
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 169.31, ALogP 3.08, HBA 1, HBD 1, PSA 26.02, QED 0.68