lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: ATGNWRJVESLUOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 448.28, ALogP 4.44, HBA 5, HBD 1, PSA 87.21, QED 0.63
Compound (SMILES): CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: AQJASLQQCCUDQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 77700 nM (pChEMBL 4.110000133514404)
Descriptors: MW 430.84, ALogP 3.9, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): O=C1CCCN(c2cccc(CO)c2)N1
InChIKey: KCBUCYYXXMGMAH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 206.25, ALogP 0.81, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): O=C1CCCN(c2cccc(Br)c2)N1
InChIKey: XBMAAMQCUADYNC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 255.11, ALogP 2.08, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1cccc(N2CCCC(=O)N2)c1
InChIKey: JZKSJMRGTAKBRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 206.25, ALogP 1.33, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2Cl)cc1
InChIKey: COJVSUCMGPNJHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: JDCWOBTUQSMXDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 383.81, ALogP 3.78, HBA 4, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): CCN1C(=O)C(Cc2ccccc2)C(=O)N2N=CSC12
InChIKey: OYRCGJIOUVTHAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 289.36, ALogP 1.51, HBA 4, HBD 0, PSA 52.98, QED 0.79
Compound (SMILES): Cc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MPVPOTMPKLOUHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: CDMHSMOZNZFYIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 395.41, ALogP 3.82, HBA 4, HBD 1, PSA 77.98, QED 0.73
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCCCN(C(=O)c1ccc(F)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: RXQFDRLFRPCWHM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 601.69, ALogP 6.28, HBA 8, HBD 0, PSA 98.8, QED 0.17
Compound (SMILES): Brc1ccccc1Nc1nc2ccccc2n2cnc(-c3ccccc3)c12
InChIKey: XJCMMZYMBZZOLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 415.29, ALogP 6.06, HBA 4, HBD 1, PSA 42.22, QED 0.39
Compound (SMILES): c1ccc(CCN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: RYHNNCDMPVRREY-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.58, ALogP 5.11, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CC(C)(C)CC2=O)c1C
InChIKey: XVGVBINHYILTRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 520.61, ALogP 5.17, HBA 7, HBD 1, PSA 118.54, QED 0.36
Compound (SMILES): Cc1ccc(C)c(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: GETCFTYJLDUJTR-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CCC1C(=O)N2C=Cc3ccccc3C2N(CC)C1=O
InChIKey: HIUOFZJBPQFQJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 270.33, ALogP 2.39, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIKey: WTHNOVFEXONZMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.36, ALogP 2.9, HBA 5, HBD 2, PSA 115.28, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1
InChIKey: NXKGVHPWOYJYQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2Cl)cc1
InChIKey: VKCVJTXXANYFGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(C#N)c2ccccc12
InChIKey: UFTIBGSCHURYQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 414.51, ALogP 3.27, HBA 5, HBD 1, PSA 68.6, QED 0.67
Compound (SMILES): Cn1cncc1C(NN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: DJYOAYPWIWACRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.54, ALogP 4.72, HBA 6, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): CC(=O)NCc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: XAHBFCGXCQNZHI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 466.52, ALogP 4.05, HBA 7, HBD 2, PSA 127.33, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: QHJFMBANWJZYPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.27, ALogP 2.99, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)c1Cl
InChIKey: JAKUSVQKFVDBEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 347.83, ALogP 3.15, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CC(=O)NC(C)(C)C)c1C
InChIKey: IYEPVPVXSCCBFG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 508.6, ALogP 4.87, HBA 7, HBD 2, PSA 127.33, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Cl)cc2)cc1
InChIKey: IYPAUZQRSAWCBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.83, ALogP 2.33, HBA 5, HBD 2, PSA 98.21, QED 0.74
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCN(C)C2=O)c1C
InChIKey: CTSLPVTWRWISJE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.57, ALogP 4.28, HBA 7, HBD 1, PSA 121.78, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccn2)cc1
InChIKey: YKAPJCGZRGXSIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3)N2C1=O
InChIKey: DVKKBIFVWBEZOS-HJOGWXRNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 650.03, ALogP 1.19, HBA 7, HBD 5, PSA 194.68, QED 0.24
Compound (SMILES): CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: XIEHJYPEFGDPBR-ULQDDVLXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 574.48, ALogP -1.35, HBA 8, HBD 8, PSA 257.76, QED 0.11
Compound (SMILES): CCc1cccc(CC)c1Nc1nc2ccccc2n2cncc12
InChIKey: ZBCICFAVEXZBLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.41, ALogP 4.75, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n2cncc12
InChIKey: FHXUGXXTIOXMKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.77, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CCCCN(C(=O)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1.[Na+].[Na+]
InChIKey: RJBVSUROXCRABS-UHFFFAOYSA-L
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 665.65, ALogP 5.22, HBA 10, HBD 2, PSA 165.56, QED 0.18
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCC(C)(C)C2=O)c1C
InChIKey: XPBBDUYWSIZCNR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 520.61, ALogP 5.17, HBA 7, HBD 1, PSA 118.54, QED 0.36
Compound (SMILES): CCCCCN(C(=O)c1ccncc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: OWLZFWSXDZPTID-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 584.68, ALogP 5.53, HBA 9, HBD 0, PSA 111.69, QED 0.19
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C(=O)C(C)(C)C)C(C)C)c1C
InChIKey: DIUGGNHRGFFKOH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.68, ALogP 6.2, HBA 7, HBD 1, PSA 118.54, QED 0.28
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc2ccccc2n2cncc12
InChIKey: HMMGMQMHSKDDBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 302.34, ALogP 3.44, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)c(Cl)c2)CC1
InChIKey: JQDSCDOLMRCKLS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.98, ALogP 5.36, HBA 5, HBD 0, PSA 85.71, QED 0.38
Compound (SMILES): C[n+]1ccn(COCCS(C)(=O)=O)c1/C=N/O.[Cl-]
InChIKey: VZXVUAFFIYEMRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro concentration of compound required for reversibly inhibiting 50% of human anticholinesterase activity
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 262.31, ALogP -0.86, HBA 6, HBD 1, PSA 84.77, QED 0.24
Compound (SMILES): Nc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: WZUHLHPTPRMFIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 314.37, ALogP 1.77, HBA 5, HBD 2, PSA 104, QED 0.77
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CC(=O)N(C)C)c1C
InChIKey: LZJBWBJQATUAPH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 480.55, ALogP 4.04, HBA 7, HBD 1, PSA 118.54, QED 0.42
Compound (SMILES): COc1c(C)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: GSEIVMGTTSORTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.85, ALogP 4.18, HBA 5, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): CC(=O)N(Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)C(C)C
InChIKey: JXDROKHYBYCLBZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 508.6, ALogP 5.17, HBA 7, HBD 1, PSA 118.54, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCCC(C)(C)C2=O)c1C
InChIKey: FPJPMEXULUCUCB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 534.64, ALogP 5.56, HBA 7, HBD 1, PSA 118.54, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: UIXIDUJBKFHBRP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 624.64, ALogP 6.63, HBA 7, HBD 1, PSA 118.54, QED 0.2
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)c2cc(Cl)cc(Cl)c2)c1C
InChIKey: LNPRLVTXUXFAEN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 611.51, ALogP 6.99, HBA 7, HBD 1, PSA 118.54, QED 0.2
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CCc2ccccc2)c1C
InChIKey: CMRIQBLOCJBMQY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.67, ALogP 6.01, HBA 7, HBD 1, PSA 118.54, QED 0.22
Compound (SMILES): c1ccc2c(c1)nc(NC1CCCCC1)c1cncn12
InChIKey: WWLDXTMRXFQJGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 266.35, ALogP 3.63, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): C[n+]1ccn(COCC(C)(C)[N+](=O)[O-])c1/C=N/O.[Cl-]
InChIKey: ZFKRONCEAOZFSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro concentration of compound required for reversibly inhibiting 50% of human anticholinesterase activity
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 257.27, ALogP 0.15, HBA 6, HBD 1, PSA 93.77, QED 0.26
Compound (SMILES): OC(c1ccccc1)(c1ccc(F)cc1)c1cncnc1
InChIKey: SJIBRANLJCPUBV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 280.3, ALogP 2.9, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): OC(c1ccccc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: QJYBUDJACCWKFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 296.76, ALogP 3.41, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): CCC1C(=O)N2C=CSC2N(CC2CC2)C1=O
InChIKey: JOQQPNWWEIHXKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.34, ALogP 1.59, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): FC(F)(F)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JINJJDHGBJMQJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.16, ALogP 5.86, HBA 2, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: QSQASSUNYGTMLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.27, ALogP 4.56, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: SECMOZDHIHOGTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 415.37, ALogP 3.41, HBA 5, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DIIJJSMSKXETBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 395.41, ALogP 3.77, HBA 4, HBD 1, PSA 77.98, QED 0.73
Compound (SMILES): N[C@H](CC(=O)O)C(=O)O
InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
Target: Glutamate transporter homolog (SINGLE PROTEIN), Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)
UniProt: O59010
Assay: Binding affinity to Pyrococcus horikoshii sodium-coupled aspartate transporter L130W mutant fluorescence-based assay in presence of NaCl
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 133.1, ALogP -1.13, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): CC(=O)N(C)Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: WOBBXUGAQYJTDY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 480.55, ALogP 4.39, HBA 7, HBD 1, PSA 118.54, QED 0.42
Compound (SMILES): Cc1ccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1C
InChIKey: VIENDCBBXXVUAM-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCc3cccc4ccccc34)N2C1=O
InChIKey: YLYKZZYZVCSJSA-KCHLEUMXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 665.64, ALogP 1.69, HBA 7, HBD 5, PSA 194.68, QED 0.2
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)CCc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KUHZXPPLZCMGNF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.56, ALogP 5.1, HBA 5, HBD 0, PSA 85.71, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FFWSUHOLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in HEK 293 cells was evaluated by measuring total inositol phosphate accumulation
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-NUNKFHFFSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccc(C(=O)O)cc4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: WTGRFGZCUTYOST-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 647.7, ALogP 5.85, HBA 9, HBD 1, PSA 136.1, QED 0.21
Compound (SMILES): CCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: JHCXZTSUHIAWGG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.34, ALogP 2.81, HBA 5, HBD 1, PSA 82.06, QED 0.76
Compound (SMILES): CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GEHUNGKNSFDUNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 396.39, ALogP 3.25, HBA 5, HBD 2, PSA 90.01, QED 0.71
Compound (SMILES): CCCCCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: OSRMOQHQZPPFAZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.42, ALogP 3.3, HBA 3, HBD 2, PSA 72.19, QED 0.46
Compound (SMILES): CCCCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: VWJXCBZWAWHJLE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.39, ALogP 2.91, HBA 3, HBD 2, PSA 72.19, QED 0.48
Compound (SMILES): CCCC(C)C1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: JVNMDCLTBQVGIG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 274.36, ALogP 2.38, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccc4)C(=O)c4ccccn4)cc3c2=O)cc1
InChIKey: VQIULNUDAQGGGH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 604.67, ALogP 5.54, HBA 9, HBD 0, PSA 111.69, QED 0.22
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)C(C)C)c1C
InChIKey: QGMUOSXKQHPOGD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 508.6, ALogP 5.03, HBA 7, HBD 1, PSA 118.54, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C(=O)C(C)C)C2CC2)c1C
InChIKey: XPPNYNZMOQSBAA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 534.64, ALogP 5.56, HBA 7, HBD 1, PSA 118.54, QED 0.3
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccncc4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: HIGSLSHRNODNBV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 604.67, ALogP 5.54, HBA 9, HBD 0, PSA 111.69, QED 0.22
Compound (SMILES): Cn1cncc1C(O)(CN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: ROYSOBXGDVHDTQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.55, ALogP 4.36, HBA 6, HBD 1, PSA 88.87, QED 0.48
Compound (SMILES): COC1=C(C#N)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)C1
InChIKey: NAUDEXJEXLGXTN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.56, ALogP 4.82, HBA 6, HBD 0, PSA 94.94, QED 0.39
Compound (SMILES): c1ccc(CNc2nc3ccccc3n3cncc23)cc1
InChIKey: RWQQGQOPHXBGEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 274.33, ALogP 3.49, HBA 4, HBD 1, PSA 42.22, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: WAZQAZKAZLXFMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 397.38, ALogP 3.27, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(C(F)(F)F)cc1)c1cncnc1
InChIKey: YNWYQQUQEXUBNN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.75, ALogP 4.43, HBA 3, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)c1cccc(Cl)c1
InChIKey: ANMFWRHVEAKOSG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): CCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: NPJWNVAXMMFFGE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 358.39, ALogP 3.59, HBA 5, HBD 1, PSA 82.06, QED 0.62
Compound (SMILES): CCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: MVCOTFLYSAISBA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.44, ALogP 4.37, HBA 5, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1
InChIKey: PQOHMVIGLUQKDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.32, ALogP 4.58, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: STNFHIJXLGRFLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 413.83, ALogP 3.79, HBA 5, HBD 1, PSA 87.21, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(F)c2-c2ccccc2)cc1
InChIKey: YQLWJESVKCCSDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 317.35, ALogP 2.33, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(Br)c2-c2ccc(Cl)cc2)cc1
InChIKey: YVAOFGAOVRXLLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 412.7, ALogP 3.6, HBA 4, HBD 1, PSA 77.98, QED 0.71
Compound (SMILES): COc1ccc(C(O)(c2cncnc2)C(C)(C)C)cc1
InChIKey: YRQBTOVKTWVFOC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 272.35, ALogP 2.77, HBA 4, HBD 1, PSA 55.24, QED 0.93
Compound (SMILES): COc1ccc(C(O)(c2cncnc2)C2CCCCCCC2)cc1
InChIKey: AZPIATYDRIHDBW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6194.41 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.44, ALogP 4.08, HBA 4, HBD 1, PSA 55.24, QED 0.92
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCc3ccc(O)cc3)N2C1=O
InChIKey: YJUOBZFCQOGLRV-HJOGWXRNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 631.58, ALogP 0.24, HBA 8, HBD 6, PSA 214.91, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCC34CC5CC(CC(C5)C3)C4)N2C1=O
InChIKey: FNZUOGWNBIQBRN-KKRMISSOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 673.7, ALogP 1.55, HBA 7, HBD 5, PSA 194.68, QED 0.23
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2/C=C\c2ccccc2)c1C
InChIKey: UNZAVPNCBSRDCV-SEYXRHQNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 497.58, ALogP 6.58, HBA 6, HBD 1, PSA 98.23, QED 0.25
Compound (SMILES): CCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: JLFDLJUCQOGIQL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.5, ALogP 5.15, HBA 5, HBD 1, PSA 82.06, QED 0.41
Compound (SMILES): COc1c2c(cc3c1-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC3)OCO2
InChIKey: DCYAJVOKJAFSES-HNNXBMFYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.4, ALogP 2.58, HBA 6, HBD 1, PSA 83.09, QED 0.88
Compound (SMILES): CCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC
InChIKey: FDAUDEPTKJFWGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 425.43, ALogP 3.78, HBA 5, HBD 1, PSA 87.21, QED 0.67
Compound (SMILES): Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: JSCDEHDFQMRWGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 2.5, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)Cc2ccccn2)c1C
InChIKey: YRQIVEIVRAWSIB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 557.63, ALogP 5.01, HBA 8, HBD 1, PSA 131.43, QED 0.27
Compound (SMILES): FC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: JNLKWAQWVIGRFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 77.98 nM (pChEMBL 7.110000133514404)
Descriptors: MW 333.19, ALogP 5.04, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CCC(C)C(O)(c1ccc(OC)cc1)c1cncnc1
InChIKey: IHQMZHLUUURIOZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 272.35, ALogP 2.77, HBA 4, HBD 1, PSA 55.24, QED 0.91
Compound (SMILES): COc1ccc(C(O)(c2cncnc2)C2CCC2)cc1
InChIKey: UDBMFAGIIIZBNN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 270.33, ALogP 2.52, HBA 4, HBD 1, PSA 55.24, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCC3CCCCC3)N2C1=O
InChIKey: FHJMWKJAUOYTQW-HJOGWXRNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 621.63, ALogP 0.92, HBA 7, HBD 5, PSA 194.68, QED 0.24
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)cc(Br)c2ccccc12
InChIKey: IBGMJKNDQYWIAZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCNc1nc2ccccc2n2cncc12
InChIKey: QERIAGHYQDKKRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 226.28, ALogP 2.7, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): CCCCCCNc1nc2ccccc2n2cncc12
InChIKey: UZXQTUZJWZKERV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 268.36, ALogP 3.87, HBA 4, HBD 1, PSA 42.22, QED 0.69
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: DRCFAJOBBUQTRU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)c(Br)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: XCKIUXVZLPDAPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 565.48, ALogP 6.01, HBA 5, HBD 0, PSA 88.95, QED 0.3
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Cl)c2ccccc12
InChIKey: ARZYDJJAHRASCM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.94, ALogP 4.05, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2n2cncc12)c1c(Cl)cccc1Cl
InChIKey: HZHKHCJSNXPZKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 357.2, ALogP 4.44, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@@H]2C1
InChIKey: DVALOPXWVWHIHY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1A receptor in HEK293 cells, using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: CUJAYBPDKMIWOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 411.4, ALogP 3.52, HBA 5, HBD 1, PSA 87.21, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC(C)(C)C)c1C
InChIKey: QDKJEEQYGZGXKJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 536.65, ALogP 5.81, HBA 7, HBD 1, PSA 118.54, QED 0.3
Compound (SMILES): c1cncc(Nc2nc3ccccc3n3cncc23)c1
InChIKey: JMUCJLDWJKRVHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 261.29, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: COCBRLNWXSGWJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.4, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KXPIURLUHSBSHE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.54, ALogP 4.71, HBA 5, HBD 0, PSA 85.71, QED 0.43