lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cnccn6)nc45)nc23)c1
InChIKey: WGEKCQQKFHFRPT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.4, ALogP 4.16, HBA 6, HBD 2, PSA 108.92, QED 0.46
Compound (SMILES): COc1cccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: GGRWEHVYGXFMCS-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 534.66, ALogP 5.14, HBA 8, HBD 1, PSA 107.11, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(/C=C/C4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: TYHYFDVJERPCIX-VQHVLOKHSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 624.74, ALogP 6.37, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1ccc(Oc2cccc(CN3C[C@@H]4CN(C(=O)Nc5noc6ccccc56)C[C@@H]4C3)c2)cc1
InChIKey: HPAOHVCARYJGKU-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.56, ALogP 5.22, HBA 6, HBD 1, PSA 80.07, QED 0.4
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)cc2c1C(=O)N(C(C)C1CC1)C2
InChIKey: BCFASZAYYPQAQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.51, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): C#CCNC(=O)c1cc(NC(=O)C=C)cc(-c2n[nH]c3ccccc23)c1
InChIKey: QLVGPPRZJNJOLD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 344.37, ALogP 2.72, HBA 3, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C)cc3)nc2c1
InChIKey: CLGGCDSSOFVOQZ-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@H](COC(N)=O)Cc2c[nH]c3ccccc23)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: HSONKBDDRYITGA-BKTFHFEMSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 (unknown origin) stably expressed in CHO-K1 cells co-transfected with pCRE assessed as inhibition of forskolin-induced cAMP accumulation measured after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 4682.48
Compound (SMILES): Cc1cccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)c1
InChIKey: VNSXPWKNFNCOAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 384.52, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Clc1cnccc1COc1ccc2nc(NC3CCCCC3)sc2c1
InChIKey: XRXJSWIYYPKVBL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.91, ALogP 5.67, HBA 5, HBD 1, PSA 47.04, QED 0.63
Compound (SMILES): c1ccc(N2CCC(c3nnc4n3-c3ccccc3CCC4)CC2)nc1
InChIKey: NEUQQAXRDAODEX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 345.45, ALogP 3.54, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCCC3)C2)cc1)c1ccccc1
InChIKey: XDIWZIWDNHRIFJ-VLSXRWFESA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.68, ALogP 6.77, HBA 4, HBD 2, PSA 52.93, QED 0.3
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3coc(C)n3)CC2)n1
InChIKey: SSUQKWCRLANIRC-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 441.92, ALogP 2.34, HBA 8, HBD 0, PSA 93.18, QED 0.54
Compound (SMILES): COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: BQCRMLSBGAKPFW-RTPDKIPNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 537.89, ALogP -0.02, HBA 12, HBD 6, PSA 201.54, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1
InChIKey: GAGZEGAZKAPJPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE at 10 uM
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 0, PSA 45.67, QED 0.45
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: KFMJKAJYIALDJF-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 466.39, ALogP 4.63, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: XNFAFZOVKHRUOL-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.28, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.18
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NC(C)C)CC3)nc12
InChIKey: NOMVSGHHPNCQHG-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.48, ALogP 3.78, HBA 6, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CCC(CC)C(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: RMNVTLNNAKHYGL-XKZIYDEJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.47, ALogP 5, HBA 4, HBD 2, PSA 88.26, QED 0.53
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(Cl)cnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: BIGDCQILGGIURW-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.2, ALogP 2.21, HBA 6, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CCO)C2
InChIKey: KLUMLMPIENTQJN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.07, ALogP 4.16, HBA 9, HBD 3, PSA 116.68, QED 0.37
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)Cc1ccccc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: AKYCNEXILNNXES-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 677.81, ALogP 3.08, HBA 5, HBD 7, PSA 187.04, QED 0.05
Compound (SMILES): CCC(/C=C1\OC(=O)NC1=O)(CC)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: MVTWGPMNHLVRSW-MOSHPQCFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.44, ALogP 4.54, HBA 4, HBD 2, PSA 88.26, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1S(N)(=O)=O
InChIKey: OYDJVEDDZPVNJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.35, ALogP 1.97, HBA 8, HBD 1, PSA 151.45, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c3cccc(CCc4ccccc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BYFXJMLEXODECX-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.43, ALogP 0.53, HBA 7, HBD 5, PSA 128.06, QED 0.41
Compound (SMILES): CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
InChIKey: ZIIGGCHAZOMSOL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.07, ALogP 5.19, HBA 8, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1OC(F)(F)F
InChIKey: BDQMATLPHVOKIT-BZLMVBMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.48, ALogP 7.53, HBA 2, HBD 2, PSA 62.32, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(OC(=O)N6CCC(N7CCCCC7)CC6)ccc5[nH]4)cc3c2)no1.Cl
InChIKey: FLIAMBFXYVFNQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 652.75, ALogP 7.52, HBA 8, HBD 3, PSA 145.94, QED 0.16
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)n1
InChIKey: WYLAKENCXDLFIA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 306.33, ALogP 4.1, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): CCN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: FITCDKDTYPIZKE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.54, ALogP 5.22, HBA 6, HBD 2, PSA 99.27, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)CN2)c1O
InChIKey: JKZVWFJKEKXZJP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.78, ALogP 1.13, HBA 6, HBD 3, PSA 107.86, QED 0.72
Compound (SMILES): Cn1ncc2ccc(-c3ccc(=O)n(Cc4ccccc4)c3)cc21
InChIKey: NEWKZGLHTPVUBO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 315.38, ALogP 3.45, HBA 4, HBD 0, PSA 39.82, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc(-n3cc(C)cn3)nc2)[nH]1
InChIKey: PSZVSGYNQFTAQI-RPWUZVMVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 532.69, ALogP 4.18, HBA 8, HBD 2, PSA 121.69, QED 0.34
Compound (SMILES): CCCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: XAZGRAYUJBLSIW-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4ccccn34)c(Cl)cn2)C1
InChIKey: PRFNXJNNHKTTHP-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.89, ALogP 3.68, HBA 5, HBD 2, PSA 88.39, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JJISSBKYYCWHFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 446.61, ALogP 5.41, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: BIMKYGKNVQPJLZ-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 534.66, ALogP 5.14, HBA 8, HBD 1, PSA 107.11, QED 0.35
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: WMIMEJVFYKLAGH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.69, ALogP 2.97, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c2ccccc12
InChIKey: ZXCAMQJWRCMHRI-XYOKQWHBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 14550 nM (pChEMBL 4.840000152587891)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCOc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OC
InChIKey: BHTDHSQXERJMGE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.52, ALogP 6.5, HBA 7, HBD 2, PSA 107.74, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(C)cc(C)c3)ccc12
InChIKey: SBXDCZQCEQZTSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 410.48, ALogP 5.22, HBA 3, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)cc23)c1
InChIKey: SZKSQRARHYLTKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.55, ALogP 3.81, HBA 7, HBD 3, PSA 142.2, QED 0.31
Compound (SMILES): C[Si](C)(C)C#CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: YYGAAJYVNPSYKN-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 445.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2cc3ccccc3nc2OC)nc1C#N
InChIKey: CGJSRVMMOVKPAO-RSXGOPAZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8972 nM (pChEMBL 5.050000190734863)
Descriptors: MW 556.71, ALogP 5.32, HBA 7, HBD 2, PSA 124, QED 0.29
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC(C)C)c2[nH]c1=O
InChIKey: CXXHXLZEIBECHT-HUUCEWRRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.46, ALogP 1.39, HBA 5, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c(O)c1
InChIKey: FRJCSKILKMMUHL-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 555.66, ALogP 5.47, HBA 7, HBD 4, PSA 129.23, QED 0.16
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F
InChIKey: TVJQLPFDEKLKHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.36, ALogP 3.31, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): COc1cccc(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1OC
InChIKey: UQNWEYIQWAHYIJ-VOTSOKGWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human recombinant PPARalpha by Cheng-Prusoff equation based competitive binding TR-FRET assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.31, ALogP 2.12, HBA 7, HBD 1, PSA 95.2, QED 0.64
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-CZZXULBMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1381.61
Compound (SMILES): COc1cc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc(OC)c1
InChIKey: FGRSAQAHQRODRU-DTXPUJKBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S immunoproteasome beta 2 trypsin-like activity in human H226 cell using Z-LRR-aminoluciferin as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 167.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 654.81, ALogP 4.61, HBA 8, HBD 4, PSA 161.16, QED 0.17
Compound (SMILES): Clc1ccc(Nc2cc(N3CCNCC3)nc3ccnn23)c(Cl)c1
InChIKey: XPLSLOJWSWJUEF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.25, ALogP 3.19, HBA 6, HBD 2, PSA 57.49, QED 0.75
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCCC3)cc12
InChIKey: WVJXTLVADQMHNY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 273.33, ALogP 2.66, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): Cc1nccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: RTUVNUOTTGAETK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: NEXJVRPYTRBUSR-GASGPIRDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 725.85, ALogP 0.34, HBA 7, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): COc1ccc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N2CCOC[C@@H]2C)cc1Cl
InChIKey: GUWGQCZBVZRIIC-AWEZNQCLSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.91, ALogP 4.64, HBA 6, HBD 2, PSA 99.51, QED 0.6
Compound (SMILES): CCn1cc(CNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)cn1
InChIKey: QFDAPLRSMFECOI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to tau (unknown origin) assessed as dissociation constant by microscale thermophoresis assay
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.46, ALogP 4.25, HBA 4, HBD 2, PSA 58.53, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: XNGYNMVKALXZNW-ZFYVTTCASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK-1R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 5666.43
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: LJKCCNQJHBRJOF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: JXZCLOQDQDNTJF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 545.67, ALogP 5.25, HBA 9, HBD 0, PSA 84.92, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)[C@@H](N)CCCN)C[C@@H]2C(=O)NO)cc1
InChIKey: VNHNLDUXLRLXAA-BYCMXARLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.5, ALogP -1.49, HBA 8, HBD 5, PSA 177.08, QED 0.23
Compound (SMILES): CCN(CC)CCCCCOc1ccc2occc(=O)c2c1
InChIKey: BHVOBAHKJCQZNC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.4, ALogP 3.68, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UQQGWBXOULNAGK-XUZZJYLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 575.53, ALogP 4.81, HBA 3, HBD 2, PSA 86.87, QED 0.51
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IKEUMUBQYMBDQV-YYSPBGNDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 596.53, ALogP 6.07, HBA 4, HBD 2, PSA 91.22, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: DBLMJXPJVZLBMB-JCCQREKTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 668.8, ALogP 1.73, HBA 6, HBD 5, PSA 193.79, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: GXLIGIKTBNGHEZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 593.66, ALogP 6.21, HBA 9, HBD 2, PSA 120.21, QED 0.21
Compound (SMILES): Cc1cn([C@H](C)[C@@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIKey: HDYFVAJZXGMYBL-RFAUZJTJSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 324.79, ALogP 2.36, HBA 4, HBD 2, PSA 72.94, QED 0.91
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: XMSAQWGCXOPTDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 30.56 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.09, ALogP 0.62, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): Fc1cccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)nc45)cc23)c1
InChIKey: GMDIFHMFBSHWIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.42, ALogP 5.37, HBA 4, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: BNAZYIMNDSKPTA-VXQIUBSWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2580.91
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)c(Cl)c1
InChIKey: KGCZEOUXHSFHJT-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 437.92, ALogP 3.61, HBA 5, HBD 1, PSA 75.44, QED 0.61
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
InChIKey: GACBILLVSLDUPV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 394.49, ALogP 5.49, HBA 3, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CC1CCc2ccccc2N1CC(=O)N1CCCC1
InChIKey: CMSRANMIWIKGJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.37, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(O)CC1(C(=O)NCc2nc3ccccc3s2)Cc2ccccc2C1
InChIKey: OYMIHDNBNWVHIU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 3.17, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)c3nncn3c2c1
InChIKey: UUXGKUILZHFZMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 282.35, ALogP 1.34, HBA 6, HBD 0, PSA 49.56, QED 0.67
Compound (SMILES): CC(=O)N1CCN(CCCOCc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: GGFXWOWAGOHCHZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 4084 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.36, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.64
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(Cl)c3)ncc2Cl)c1
InChIKey: GYNKYEVOVPMPBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus insect cell expression system in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 560.87, ALogP 5.63, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2cccc(F)c2)o1
InChIKey: CPZRKMFOWVVNBS-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 315.33, ALogP 3.11, HBA 5, HBD 0, PSA 69.6, QED 0.8
Compound (SMILES): O=C(O)CCCCCCOc1ccc2oc3ccccc3c(=O)c2c1
InChIKey: XCRIDRFDBDHQND-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of ACSL1 (unknown origin) assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 340.38, ALogP 4.36, HBA 4, HBD 1, PSA 76.74, QED 0.49
Compound (SMILES): COc1ccc(CN2CCCC(c3cc(C(F)F)nc4ncnn34)C2)cc1OC
InChIKey: SFLONIYJGKAXRQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 5623 nM (pChEMBL 5.25)
Descriptors: MW 403.43, ALogP 3.46, HBA 7, HBD 0, PSA 64.78, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCCOc3ccccn3)nc(=O)n1CC2
InChIKey: QPFPRIJHUREJAO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.42, ALogP 2.34, HBA 8, HBD 0, PSA 84.7, QED 0.57
Compound (SMILES): COc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: YRYGGQXFJDSZLH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 192.17, ALogP 1.04, HBA 4, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)c(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: NRSGHJVWWWPCST-DBJAZQRGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 688.03, ALogP 6.88, HBA 4, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OCC(F)(F)F)ccn3)nn2)nn1
InChIKey: AUALMNZWHQWIDX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.46, ALogP 1.97, HBA 9, HBD 2, PSA 136.81, QED 0.39
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3Cl)ncc2Cl)c1
InChIKey: QCVDNFRXLOQNGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus insect cell expression system in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 560.87, ALogP 5.63, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N4CCCC4)cc3o2)cc1)N1CCCC1
InChIKey: JYEGTFAZVTYFGU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.47, ALogP 4.35, HBA 7, HBD 1, PSA 109.52, QED 0.61
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1cnc(C(F)(F)F)nc1
InChIKey: UOGMOXONVYAGAP-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 366.3, ALogP 1.18, HBA 7, HBD 1, PSA 94.18, QED 0.75
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC(F)(F)F)c(C3=CCNCCC3)c2)n1
InChIKey: LHDLQOMTPZHHGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 3801 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.41, ALogP 4.24, HBA 6, HBD 3, PSA 71.1, QED 0.71
Compound (SMILES): CCC(C)c1ccc(NC(=O)CCCCN2CCN(c3ccccc3OC)CC2)cc1.Cl
InChIKey: OPVMQLZTEHBYDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 423.6, ALogP 5.14, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CCn1c(C(=O)O)cc2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: IXKMCHDZCOCWOY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 586.49, ALogP 7.72, HBA 6, HBD 1, PSA 80.73, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(F)ccc1N2
InChIKey: QEXGERZWQAGIRZ-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 335.43, ALogP 4.96, HBA 3, HBD 1, PSA 27.63, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: SJNORSCSYBVTJJ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.75, ALogP 4.9, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(OCC3CCNCC3)c(F)c2)c2cnc(N)nc21
InChIKey: BISUVPPEXVSXQF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.41, ALogP 2.13, HBA 7, HBD 2, PSA 90.88, QED 0.74
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1
InChIKey: OGJUIDXOJFLVRZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.56, ALogP 5.51, HBA 5, HBD 3, PSA 102.59, QED 0.32
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@@H](O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: LRGUYOVPBIAHKP-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.89, ALogP 5.37, HBA 6, HBD 2, PSA 105.62, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C(C)c4nnc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: UHXDASISMPMKEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human N-terminal GST-fused c-MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 657.72, ALogP 7.61, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): O=C(NO)c1ccc(CN2Cc3ccccc3C2=O)cc1-c1ccccc1
InChIKey: ZLQGJCXVOFYHBM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.63, HBA 3, HBD 2, PSA 69.64, QED 0.55