lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-IDUDEYGOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF
InChIKey: CCWXJQJFBKJFEZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.26, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C/N=C(\N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-SIBCGJTDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): CCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccccc1
InChIKey: BVLFHPOFMVUZAF-GIVPXCGWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human gelatinase A (MMP-2)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.65, ALogP 2.35, HBA 5, HBD 6, PSA 171.93, QED 0.1
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)C1C5
InChIKey: RASYJBAUQKYAME-PJRPWTOZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards recombinant human Opioid receptor kappa 1 transfected in to CHO cells for the displacement of 9 (kappa)
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 518.66, ALogP 5.61, HBA 5, HBD 2, PSA 57.86, QED 0.36
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: NIUQIJFMBOIHLA-WPZCJLIBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.32
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OECFBMNWNGPPFC-RQNDZEIBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.41, ALogP -0.02, HBA 8, HBD 2, PSA 126.76, QED 0.36
Compound (SMILES): C/N=C(/N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-SXDNLVMGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): C/C(=N\O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N/O)c3)S2(=O)=O)c1
InChIKey: FLCNWWNUGQKUHZ-HZXDSJTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 688.8, ALogP 4.26, HBA 10, HBD 4, PSA 164.72, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-BMJUYKDLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.53, ALogP 4.65, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CC[C@@H]21
InChIKey: VOPHHPYKMCJUCP-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membrane using [3H]spiperone
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)C(C)CCC3
InChIKey: PDAZSKBXBXBMBZ-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 292.4, ALogP 3.54, HBA 5, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-JXTQQTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-FEVIUGPISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N(C)C)cc3)C2=O)cc1
InChIKey: ACQPTINNLFSDRI-AASGQRNASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: SFESNYSPTLYJFZ-JYVXZMADSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.33, ALogP -0.21, HBA 7, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF
InChIKey: NVIWNKDTUFBAPU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.32, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-IWGRKNQJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2)c2c(n1Cc1ccccc1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: XKUPUVJJRUFEFD-XHXNDBPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards recombinant human Opioid receptor kappa 1 transfected in to CHO cells for the displacement of 9 (kappa)
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 544.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-HCMSTVRCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): C/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-OZNQKUEASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(C)C)c1
InChIKey: AAQGLVFLWHWSKW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 677.91, ALogP 5.34, HBA 7, HBD 3, PSA 148.06, QED 0.22
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: GNBCDNSGZAPUEF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.74, ALogP 4.31, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KKNAAPVJEPGURT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): c1ccc(-n2cnc3ccccc32)nc1
InChIKey: ZTJWSSVLQJKPTJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: QWYULBQCYGUSGL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: AFJPLWPNTPTDED-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3), stromelysin-1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.41, ALogP 1.98, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC(F)F
InChIKey: FKZOXEDUAJXTNL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.25, ALogP 3.67, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CNC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: UWYVWDFZUZQMQE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 469.57, ALogP 0.51, HBA 6, HBD 5, PSA 156.41, QED 0.29
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCl
InChIKey: PACSAYNXHRWUOO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.74, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): NS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIKey: MIEKENGUIASFSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 247.12, ALogP 0.7, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: XPTQCQILQOIXEE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pig ileum
Measurement: Kd = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 438.62, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cnc[nH]3)c[nH]2)c2ccccc2)cc1
InChIKey: IECPJVGHHUNYNJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pig ileum
Measurement: Kd = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 399.54, ALogP 4.27, HBA 3, HBD 3, PSA 69.39, QED 0.33
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccncc3)c[nH]2)c2ccccc2)cc1
InChIKey: FIEKJLNIAUNVST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 410.57, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: FLLLBFFMUHXPJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 452.65, ALogP 6.11, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCO
InChIKey: WVYIUPVTXSPATQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.3, ALogP 2.78, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3ccccc32)cc1
InChIKey: KLXBTJMLKGVJTR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: IETDBZQIWIJQJG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: BRQZHMHHZLRXOO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1
InChIKey: COQSTSHBKJCQJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 442.59, ALogP 2.43, HBA 4, HBD 3, PSA 116.35, QED 0.45
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCc3c[nH]cn3)c[nH]2)c2ccccc2)cc1
InChIKey: IZMLYGSWTATOPU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 413.57, ALogP 4.66, HBA 3, HBD 3, PSA 69.39, QED 0.3
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3c[nH]cn3)c[nH]2)c2ccccc2)cc1
InChIKey: DBKIPTDCISZMBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.6, ALogP 5.05, HBA 3, HBD 3, PSA 69.39, QED 0.26
Compound (SMILES): CCCCCCCCCCOS(N)(=O)=O
InChIKey: JBKMRMOTMJVNML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 237.36, ALogP 2.35, HBA 3, HBD 1, PSA 69.39, QED 0.59
Compound (SMILES): NC(=S)c1cc2ccc(O)cc2oc1=O
InChIKey: QRYYSXMCHMIEIJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 221.24, ALogP 1.13, HBA 4, HBD 2, PSA 76.46, QED 0.56
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1
InChIKey: YFSVEQAACJQEOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.51, ALogP 2.66, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZXSXJCZYMAPTN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 536.65, ALogP 2.82, HBA 6, HBD 3, PSA 142.65, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCC(C(=O)NCc3ccccc3)C2)c(C(C)C)c1
InChIKey: UMLDLWMDFVEGKD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 675.94, ALogP 5.42, HBA 6, HBD 4, PSA 147.62, QED 0.18
Compound (SMILES): CCN(CC)c1nc2sc(C(N)=O)c(C)c2c(=O)o1
InChIKey: IBNVKZPFJZTZCA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 281.34, ALogP 1.5, HBA 6, HBD 1, PSA 89.43, QED 0.92
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCCCC3
InChIKey: FLJCWPYGBFRLKQ-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 292.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCN(CC)c1nc2sc3ccccc3c2c(=O)o1
InChIKey: VBBIMBAKXRTSNG-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 274.35, ALogP 3.25, HBA 5, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: BYIKGUJPJAOQIC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pig ileum
Measurement: Kd = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.57, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): COc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIKey: UEZYAUDEJBRRAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.55, ALogP 6.22, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): NCC1CC1c1c[nH]cn1
InChIKey: LMFNLINKCDGRTE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 137.19, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): NC(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: FCNOYFKCLVAMSK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.66, ALogP 1.77, HBA 6, HBD 4, PSA 147.62, QED 0.31
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCBr
InChIKey: NBDQDRSEYYQZOF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 492.2, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: DIUDRONPOGVOHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.59, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1
InChIKey: IAGDKMMVEZAZLT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.64, ALogP 3.04, HBA 4, HBD 3, PSA 116.35, QED 0.43
Compound (SMILES): NS(=O)(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: FMJJMIUNXZQQCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.33, ALogP 2.02, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: WCRVDPZNPCPPJZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pig ileum
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 410.56, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: ISYZXIQFYBYIKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.65, ALogP 6.11, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: DNRUKMHRMHWNMH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 459.34, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): NC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1
InChIKey: HCISEPPUWNHOJL-IWGRKNQJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.5, ALogP 3.13, HBA 5, HBD 4, PSA 121.15, QED 0.37
Compound (SMILES): Cc1ccc(COS(N)(=O)=O)cc1
InChIKey: HLXZJWIQXIKPRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 201.25, ALogP 0.72, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): COc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: DBDPQMUWFPDEFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: LCZIUXAWQWEEPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 321.53, ALogP 4.69, HBA 3, HBD 1, PSA 69.39, QED 0.42
Compound (SMILES): C[C@]12CCC(OS(N)(=O)=O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12
InChIKey: NLZQPPGKBLUUGV-ICZULLLBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 381.49, ALogP 2.29, HBA 5, HBD 1, PSA 103.53, QED 0.79
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VXCUALOQISCVQB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): NS(=O)(=O)OCC(F)(F)F
InChIKey: VJYFIYOHHYIOMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 179.12, ALogP -0.23, HBA 3, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): NS(=O)(=O)OCCc1ccccc1
InChIKey: MKGQECWCAKASNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 201.25, ALogP 0.45, HBA 3, HBD 1, PSA 69.39, QED 0.77
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIKey: NCYCUZLVAKSGIR-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.54, ALogP 3.38, HBA 5, HBD 2, PSA 104.11, QED 0.6
Compound (SMILES): O=C(CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: GRNIONRZPGYZTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.52, ALogP 6.12, HBA 5, HBD 0, PSA 72.68, QED 0.28
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: ZBOHPZBQBYFWDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.66, ALogP 2.89, HBA 6, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccccc1
InChIKey: RIPZCQZTVDNJHQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): COC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: ICXHRWNWXWMBOD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.52, ALogP 0.09, HBA 7, HBD 4, PSA 153.61, QED 0.32
Compound (SMILES): C[C@]12CCC(OS(N)(=O)=O)CC1=C[C@@H](O)C1C2CC[C@]2(C)C(=O)CCC12
InChIKey: MNBRJVRSKWOGDJ-RRQYDOHRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.51, ALogP 2.08, HBA 5, HBD 2, PSA 106.69, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: VDRBTDAIOSZVMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.61, ALogP 1.71, HBA 7, HBD 4, PSA 153.61, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: YXIZJJZDLDWOFR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: KPJQLFLWVFCIAV-YADHBBJMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 442.56, ALogP 2.59, HBA 5, HBD 2, PSA 103.69, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: UHXFBNSWVMZPBK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.57, ALogP 1.81, HBA 5, HBD 3, PSA 118.52, QED 0.58
Compound (SMILES): Cc1ccc(OC(CCN2CCc3ccccc3C2)c2ccccc2)cc1
InChIKey: UBADXEPQIYZMTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.5, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C(=O)C(C)C
InChIKey: QGYQHGWHZCMPIT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.31, ALogP 3.58, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCOS(C)(=O)=O
InChIKey: SHWAZDVCGJVDIW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.39, ALogP 2.77, HBA 6, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: NYVPGHBUIIWTTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.58, ALogP 5.47, HBA 3, HBD 1, PSA 69.39, QED 0.33
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCI
InChIKey: VNGILCGXMBJRMD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.19, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: LWZFOZFBJBTTFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.47, ALogP 3.91, HBA 3, HBD 1, PSA 69.39, QED 0.49
Compound (SMILES): CCCCCCCCCCCCOS(N)(=O)=O
InChIKey: OVRAJXDKACOAAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 265.42, ALogP 3.13, HBA 3, HBD 1, PSA 69.39, QED 0.55
Compound (SMILES): CCCCCCCCCCCOS(N)(=O)=O
InChIKey: FAIOZMGDFBHCOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 251.39, ALogP 2.74, HBA 3, HBD 1, PSA 69.39, QED 0.57
Compound (SMILES): NS(=O)(=O)OCc1ccccc1
InChIKey: LHKKUYDIFGSCGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 187.22, ALogP 0.41, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): CCN(CC)c1nc2scc(C(C)C)c2c(=O)o1
InChIKey: RYCIORVNRWSZRJ-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 266.37, ALogP 3.22, HBA 5, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CCN(CC)c1nc2scc(C)c2c(=O)o1
InChIKey: GDEMQONFUDCKJA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 238.31, ALogP 2.4, HBA 5, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: RPESUAWYAQFNSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): O=C(CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: CKKSTBUHZHMYFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.51, ALogP 6.26, HBA 5, HBD 0, PSA 72.68, QED 0.27
Compound (SMILES): O=C(c1c[nH]cn1)C1CCNCC1
InChIKey: VREWEZFRKMWHEA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 179.22, ALogP 0.59, HBA 3, HBD 2, PSA 57.78, QED 0.65
Compound (SMILES): COC(=O)CN1C2CCC1C(C(=O)OC)C(c1ccc(I)cc1)C2
InChIKey: LHGWXWFENXILDS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.28, ALogP 2.57, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC(OC)OC
InChIKey: CNNOGXRSIJEFTP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.32, ALogP 3.02, HBA 5, HBD 0, PSA 48, QED 0.37
Compound (SMILES): CCOS(N)(=O)=O
InChIKey: BGGQCYYULFFRLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 125.15, ALogP -0.77, HBA 3, HBD 1, PSA 69.39, QED 0.53
Compound (SMILES): FC(F)(F)c1ccccc1OC(CCN1CCc2ccccc2C1)c1ccccc1
InChIKey: DWWWVXHEZBGWOH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 6.27, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1OC(CCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: POQLKHGYYNFQPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): Nc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: PNHURRRAFAMIEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.53, ALogP 5.93, HBA 4, HBD 1, PSA 55.56, QED 0.43
Compound (SMILES): Cc1cnc(C(CO)Cc2cccc3ccccc23)cc1OCc1ccccc1O
InChIKey: WEQCXSQOTOYGII-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.49, ALogP 5.15, HBA 4, HBD 2, PSA 62.58, QED 0.45
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3cccc(I)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: SCAGLYMBBLMFND-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.45, ALogP 4.84, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCC3CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: FGLRSCIZYHXTBC-SHTZXODSSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.52, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.72
Compound (SMILES): Cc1cnc(/C(=C\c2cccc3ccccc23)CO)cc1OCc1ccccc1O
InChIKey: XDIGAZIPQVUPCR-XKZIYDEJSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.47, ALogP 5.36, HBA 4, HBD 2, PSA 62.58, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)C2=O)c1C
InChIKey: QIKDIZLPGLFBLJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.48, ALogP 2.8, HBA 5, HBD 0, PSA 82.23, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2=O)cc1
InChIKey: QSWCRUBECYMXOZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.87, ALogP 2.83, HBA 5, HBD 0, PSA 82.23, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2cncc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: KUNARNUZBISUDV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 405.89, ALogP 3.42, HBA 5, HBD 0, PSA 65.16, QED 0.67
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3ccccc3)C(=O)C2=O)cc1
InChIKey: LSAYXMOAGAKDGT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.43, ALogP 2.18, HBA 5, HBD 0, PSA 82.23, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3ccccc3)C(=O)C2)cc1
InChIKey: SOUXBBPEHMKGLV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.44, ALogP 2.65, HBA 5, HBD 0, PSA 65.16, QED 0.69
Compound (SMILES): CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: GXRRUQLDYCLSSI-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.59, ALogP 4.35, HBA 5, HBD 0, PSA 82.23, QED 0.46
Compound (SMILES): CCCC[C@H]1CN(c2cccc(C)c2C)CC(=O)N1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: KILJUGHZWYLWPT-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.61, ALogP 4.83, HBA 5, HBD 0, PSA 65.16, QED 0.49
Compound (SMILES): N#Cc1ccc(Cn2cncc2C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChIKey: PYGSHYQAJSQYLX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 419.87, ALogP 2.95, HBA 5, HBD 0, PSA 82.23, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2=O)c1C
InChIKey: JIBVFKRNXAJERA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.5, ALogP 3.27, HBA 5, HBD 0, PSA 65.16, QED 0.66
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)CC2=O)cc1
InChIKey: WZMXYZAFOUYBRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.89, ALogP 3.31, HBA 5, HBD 0, PSA 65.16, QED 0.65