lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc[n+](COCc2ccccc2)c1/C=N/O.[Cl-]
InChIKey: PRSGGQYVNLJACX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 246.29, ALogP 1.29, HBA 4, HBD 1, PSA 50.63, QED 0.37
Compound (SMILES): CCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: XAGTXNXAMMCZFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 212.27, ALogP 0.89, HBA 4, HBD 1, PSA 50.63, QED 0.25
Compound (SMILES): Cn1cc[n+](COCC(C)(C)C)c1/C=N/O.[Cl-]
InChIKey: NCSMVVOBRKZSPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 226.3, ALogP 1.14, HBA 4, HBD 1, PSA 50.63, QED 0.36
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: MEEJEEVTIVAOJP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.01, ALogP 5.91, HBA 3, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
InChIKey: LUINDDOUWHRIPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: LMZPSINLCOITEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35065-2 binding to the dopamine transporter.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc3)cnc2n1
InChIKey: ULAKSKJGSNQDHB-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against recombinant sf dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.45, ALogP 0.25, HBA 10, HBD 6, PSA 212.23, QED 0.28
Compound (SMILES): CN(Cc1ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: OCUWNHFCHDFFHC-OAHLLOKOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against recombinant sf dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 452.48, ALogP 0.27, HBA 10, HBD 5, PSA 203.44, QED 0.31
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: CIXRLSHQKQIGJK-NTWBUTRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 859.04, ALogP -0.39, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2CC(F)(F)C1N2C
InChIKey: ZYGIBURKMBXCNI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit high affinity uptake of [3H]5-HT into mid brain nerve endings (synaptosomes) in rat
Measurement: Ki = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.36, ALogP 4.44, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2C[C@@H](F)C1N2C
InChIKey: IADBQJBYXQKMJN-YYUOFMGYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit high affinity uptake of [3H]5-HT into mid brain nerve endings (synaptosomes) in rat
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.37, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(CCc1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: ARGXZZXHGXCFHD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 294.36, ALogP 1.87, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: VMFGCGRAIBLAFY-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Agonistic activity against C-C chemokine receptor type 3 by displacing [125I]-MCP-4 radioligand, using CCR3 binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.38, ALogP 3.26, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): NCCCP(=O)(O)O
InChIKey: GSZQTIFGANBTNF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 139.09, ALogP -0.49, HBA 2, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1O
InChIKey: AETKQQBRKSELEL-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(N(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YCGABMLWDJFXJV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 492.58, ALogP 2.35, HBA 9, HBD 2, PSA 122.84, QED 0.37
Compound (SMILES): NCCCCC(=O)O
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 117.15, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Agonist activity at recombinant human GABAA receptor alpha2beta2gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(C4N=NN=N4)cc3)n2)cc1
InChIKey: JFXHDYCZEZLQSE-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 639.7, ALogP 5.21, HBA 13, HBD 3, PSA 188.91, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(OCc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: WCKPXXMHDULKBS-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 628.71, ALogP 4.34, HBA 10, HBD 4, PSA 168.57, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)cc4)no3)[nH]c2n(CCC)c1=O
InChIKey: LUUMHXNHGCCFLN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.5, ALogP 2.39, HBA 10, HBD 2, PSA 146.27, QED 0.35
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC1(C)C)C(=O)NCC(N)=O
InChIKey: DIXNNWRHERAZLO-XYHHVMNMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 830.99, ALogP -1.17, HBA 12, HBD 10, PSA 301.24, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: RFEBZPOCGLTDQH-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DLRFLOGSCQCFET-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 552.61, ALogP 1.97, HBA 10, HBD 1, PSA 123.28, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(C)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ICUFEIBYBQGQEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.55, ALogP 0.26, HBA 10, HBD 1, PSA 123.28, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BVHLYIIHYJFKSI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.62, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: ZYHPMMUOAAZPHR-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 655.66, ALogP 5.28, HBA 10, HBD 3, PSA 148.7, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc4ccccc4c3)n2)cc1
InChIKey: DDOOQGBORVRMMG-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 621.72, ALogP 5.53, HBA 9, HBD 3, PSA 139.47, QED 0.14
Compound (SMILES): COc1ccc(OCc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: ALVGVJBOROIAIW-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 601.69, ALogP 4.39, HBA 10, HBD 3, PSA 148.7, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: IGERMRCCCAUOJJ-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 591.64, ALogP 4.67, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccccc3O)n2)cc1
InChIKey: PYCIBYBKAOWFLX-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 587.66, ALogP 4.08, HBA 10, HBD 4, PSA 159.7, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1
InChIKey: YSJZVTFHHMATEW-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 589.65, ALogP 4.52, HBA 9, HBD 3, PSA 139.47, QED 0.17
Compound (SMILES): Nc1nc(N)c2cc(NCCc3ccccc3)cnc2n1
InChIKey: NKHPOLMJQZUGJF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.33, ALogP 1.84, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(Oc4ccccc4)cc3)cnc2n1
InChIKey: GFZYQSFYVKLQKJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.4, ALogP 3.59, HBA 7, HBD 3, PSA 111.97, QED 0.5
Compound (SMILES): CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1
InChIKey: OYAQUBKYAKSHOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from recombinant human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 270.37, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: STYIIISQZSABJE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.51, ALogP 3.31, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)c(F)c3)n2)cc1
InChIKey: LJGZBXGXTXKHNC-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 607.64, ALogP 4.66, HBA 9, HBD 3, PSA 139.47, QED 0.16
Compound (SMILES): COc1ccc2c(CNc3cnc4nc(N)nc(N)c4c3)cccc2c1
InChIKey: UNQZLUARHOQAJL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 346.39, ALogP 2.96, HBA 7, HBD 3, PSA 111.97, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IUAQQIVTXLHHSH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 548.65, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: RZSMMDOVVPJVHW-XLTVJXRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 666.76, ALogP 3.58, HBA 10, HBD 4, PSA 176.41, QED 0.13
Compound (SMILES): COC(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: AYNAFGSPQRKZFM-XLTVJXRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 646.7, ALogP 4.38, HBA 10, HBD 4, PSA 168.57, QED 0.13
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O
InChIKey: KRHJDJMOIKRPNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.69, ALogP 4.71, HBA 2, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ZBALLCANCTYRPS-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 587.63, ALogP 4.17, HBA 9, HBD 3, PSA 147.31, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: WKSZXHSWFMNTGZ-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 612.71, ALogP 4.35, HBA 9, HBD 4, PSA 159.34, QED 0.14
Compound (SMILES): NC/C=C\C(=O)O
InChIKey: FMKJUUQOYOHLTF-UPHRSURJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 101.1, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12
InChIKey: KHHUBZJYSQUQNW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.42, ALogP 5.29, HBA 5, HBD 1, PSA 89.63, QED 0.41
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: OELFLUMRDSZNSF-BRWVUGGUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.43, ALogP 3.26, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: JLGFGRUIACKCGA-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 648.77, ALogP 3.76, HBA 10, HBD 4, PSA 176.41, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: ONAKFVRVSCBFPV-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 623.66, ALogP 5.41, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1
InChIKey: SBACQNMIKWVEKA-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 573.65, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(C(O)c3ccc(F)cc3)n2)cc1
InChIKey: UNFGUHFOGPBSBD-MBMZGMDYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 589.65, ALogP 4.02, HBA 9, HBD 4, PSA 150.47, QED 0.16
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: KJHHAPASNNVTSN-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DRTYPFFXHWFIAR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 600.64, ALogP 3.78, HBA 11, HBD 2, PSA 171.97, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: VWJIYARPSDOTCM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UGLKCRFKQYPIAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(F)c(F)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YAQACJJXWPVJDC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.5, ALogP 2.57, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CCN(C)CC1
InChIKey: FXYDPARKRWHKDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity as increased response to electrical stimulation in guinea pig ileum
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.77, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1Sc1ccccc1)c1ccccc1
InChIKey: JKAFBTSIQWNSFP-FWJOYPJLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 326.42, ALogP 3.81, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-]
InChIKey: FKXDLEVRTBRRPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 240.33, ALogP 1.53, HBA 4, HBD 1, PSA 50.63, QED 0.38
Compound (SMILES): CCCCCCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: VMGTVVBGSTUZRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 268.38, ALogP 2.46, HBA 4, HBD 1, PSA 50.63, QED 0.23
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2C[C@H](F)C1N2C
InChIKey: IADBQJBYXQKMJN-KLZNEWFBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit high affinity uptake of [3H]5-HT into mid brain nerve endings (synaptosomes) in rat
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 279.37, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)[nH]c2n(CCC)c1=O
InChIKey: SEXQZYNPMPTFLK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.46, ALogP 2.52, HBA 9, HBD 2, PSA 137.04, QED 0.38
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-BHDTVSORSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: DYICXMIGWKPYRK-XLSWHLDHSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 532.68, ALogP 3.94, HBA 6, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: IHLXLTYMJGWSTD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cc(F)c(F)c(F)c3)n2)cc1
InChIKey: CICBQAJZSVDNQP-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 609.63, ALogP 4.81, HBA 8, HBD 3, PSA 130.24, QED 0.14
Compound (SMILES): CSc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: PHRCAOKGQTVTFO-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 601.75, ALogP 5.11, HBA 9, HBD 3, PSA 130.24, QED 0.12
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)C1(C(=O)NO)CCCC1
InChIKey: ITLCYVVIJXYTPH-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.52, ALogP 2.19, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: SYFQQOOSOMYQIV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 525.57, ALogP 2.14, HBA 11, HBD 2, PSA 147.29, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 20624.8 nM (pChEMBL 4.690000057220459)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c[nH]cn1
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(C)=O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: FLHLMYZCAXTESZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 507.55, ALogP 2.33, HBA 10, HBD 2, PSA 145.9, QED 0.31
Compound (SMILES): C=CC[C@@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MVNUXJNXEWKALY-NPPFBWRTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.52, ALogP 2.21, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: LFRIKIYAMSRRPD-KSMMKXTCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.51, ALogP 2.01, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: YFRJNXOLSKBGTP-QEMZJVQQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.7, ALogP 4.55, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-XDGMXVDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 21303 nM (pChEMBL 4.670000076293945)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)cn4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: PAVNNTWFJALROS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 1012 nM (pChEMBL 6)
Descriptors: MW 480.53, ALogP 1.83, HBA 10, HBD 2, PSA 141.72, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(F)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IEOGBBPBNFYCBU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.51, ALogP 2.43, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)no3)[nH]c2n(CCC)c1=O
InChIKey: ZZTSKRQQHMMZPM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 512.52, ALogP 2.4, HBA 11, HBD 2, PSA 155.5, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)no3)[nH]c2n(CCC)c1=O
InChIKey: ZPOGAROKPIBRMR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.48, ALogP 2.11, HBA 11, HBD 2, PSA 155.5, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(Cl)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: AZMPUBACSWPBFN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.96, ALogP 2.94, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: SRLROPAFMUDDRC-INIZCTEOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.35, ALogP 2.3, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): C[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@H](O)c1cccc(Cl)c1.[Na+].[Na+]
InChIKey: FUZBPOHHSBDTJQ-CFOQQKEYSA-L
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors
Measurement: Ki = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 421.83, ALogP 2.23, HBA 6, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CVQIXVBGXWASLM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.96, ALogP 2.94, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BVABUBJIQWDRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 537.58, ALogP 2.3, HBA 11, HBD 2, PSA 155.13, QED 0.28
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2n1
InChIKey: LBPDIYOTQUYXDA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: OWCPKXHXQJSDKG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 2.3, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(N5CCOCC5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: XXPUGJLTVMJIJI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 550.62, ALogP 1.96, HBA 11, HBD 2, PSA 141.3, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: HOGCLPARQOFEGN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.54, ALogP 2.43, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c2ccccc12
InChIKey: UJMBIPBSRXHJCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.39, ALogP 2.96, HBA 7, HBD 3, PSA 111.97, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
InChIKey: HZTFNSCZLJLPEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ZIBWFVDSZPVPJC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.41, ALogP 2.89, HBA 9, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: HLRBSTGXOFUEHW-OAHLLOKOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(N)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JGLOPAYMLYKSRS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 331.38, ALogP 0.69, HBA 8, HBD 2, PSA 116.52, QED 0.71
Compound (SMILES): COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: PUOZHLHNKHRTOW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51