lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(c2)c(C(=O)NCC2CCNCC2)cn3CCCC2CCNCC2)cc1
InChIKey: YPYBZUPMSGPLAX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 514.76, ALogP 6.12, HBA 4, HBD 3, PSA 58.09, QED 0.34
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H]7CCC[C@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: QDQIKOGMHYKXFS-WMUVQLMLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.209 nM (pChEMBL 9.680000305175781)
Descriptors: MW 764.93, ALogP 5.68, HBA 9, HBD 3, PSA 158.01, QED 0.2
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O
InChIKey: FINOZFLXFJGKMG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.48, ALogP 5.66, HBA 3, HBD 1, PSA 46.17, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCCC(=O)O)C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UJPLRNMEJZSWQQ-KCHRGLEOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 3372.73
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]c(=O)[nH]c3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: GLWIYGYHJUJVKD-SFHVURJKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 619.04, ALogP 4.04, HBA 4, HBD 3, PSA 121.61, QED 0.41
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1
InChIKey: JHJANKDCEYKCQY-RGUAHJAXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 484.48, ALogP 1.54, HBA 9, HBD 3, PSA 124.06, QED 0.46
Compound (SMILES): Cc1nn2ncccc2c1-c1ccnc(N(C)C)n1
InChIKey: FBHGWPSPBVJBDW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 254.3, ALogP 1.56, HBA 6, HBD 0, PSA 59.21, QED 0.69
Compound (SMILES): O/N=C(/Nc1cccc(Br)c1)c1ccc2oc3ccccc3c2c1
InChIKey: LKVDBKOTUPEUKQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.23, ALogP 5.6, HBA 3, HBD 2, PSA 57.76, QED 0.21
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ccccc45)n3)cc2oc1=O
InChIKey: ZLFLFYDVPNHBPQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 523.59, ALogP 5.57, HBA 9, HBD 1, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(OCc2cccc(C(=O)O)c2)c(C)c1
InChIKey: MNKAPIULKYVOQG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.3, ALogP 3.58, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(C#N)cc43)C[C@@H]21
InChIKey: YEQHIFFFTHFJOH-MZSWFSNMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 418.93, ALogP 4.97, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)c1
InChIKey: DFPZCUKPJMQVDP-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.82, ALogP 2.22, HBA 5, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JGZKIGWXPPFMRG-CYSPOEIOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in CHO cells by radioligand completion assay relative to control
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.49, ALogP 3.6, HBA 5, HBD 1, PSA 63.79, QED 0.36
Compound (SMILES): N#CCCn1cc(-n2c(-c3cccc(O)c3)cc3cnc4[nH]ccc4c32)cn1
InChIKey: KOWONJTXTATJHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.4, ALogP 3.99, HBA 6, HBD 2, PSA 95.45, QED 0.5
Compound (SMILES): CC(C)C(Cc1nnc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: OMTDUQXTCRGYHF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.44, ALogP 4.43, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): CN1CCN(CCCOc2ccc(/C=C/c3cc(=O)c(O)cn3C)cc2)CC1
InChIKey: POALEMNPSNVXLZ-QPJJXVBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.49, ALogP 2.28, HBA 6, HBD 1, PSA 57.94, QED 0.74
Compound (SMILES): O=C1NCCc2c1sc1ncn(Cc3nc(C[C@H](O)c4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: AGKMZNQCTOWDFF-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293K cells assessed as inhibition of AITC-induced intracellular calcium accumulation measured after 120 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.9, ALogP 2.1, HBA 9, HBD 2, PSA 123.14, QED 0.47
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCC(=O)NCc4cc[nH]c(=O)c4)c3C(C1)C2
InChIKey: GJLRIIBNLFEURH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 547.14, ALogP 7.03, HBA 4, HBD 3, PSA 86.88, QED 0.17
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)C1(CC1)C(=O)N3
InChIKey: QCMVOHHNJDEZPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.41, ALogP 3.33, HBA 5, HBD 1, PSA 84, QED 0.8
Compound (SMILES): Cn1cc(SCC(=O)NCc2ccccc2)c2ccccc21
InChIKey: VGSHCFAIRVEIDX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 26920 nM (pChEMBL 4.570000171661377)
Descriptors: MW 310.42, ALogP 3.59, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C(Nc1c(O)c2ccc(O)cc2oc1=O)c1cccc(CCc2ccccc2)c1
InChIKey: HLVQARPQTDKRJO-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 401.42, ALogP 4.24, HBA 5, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): CCCCc1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: KFNOXWKDOQOBKO-KXTWHKPSSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.58, ALogP 4.13, HBA 4, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(OC(=O)N3CCOCC3)cc(O)c21
InChIKey: NJIZZBSOBHHSCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.37, ALogP 2.64, HBA 7, HBD 2, PSA 105.53, QED 0.82
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: YLGHGRRTKGFYQM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 607.78, ALogP 5.53, HBA 8, HBD 2, PSA 111.19, QED 0.16
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)CCN(C(C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIKey: MXDRPELFIWFPTI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET wild type (unknown origin)
Measurement: IC50 = 73.87 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.61, ALogP 3.86, HBA 9, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): COc1ccc(C(=O)O)cc1OC[C@@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: GZICFKHMHKUSKA-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 444.52, ALogP 5.12, HBA 6, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)CCNC(=O)/C=C/c2ccc(O)c(OC)c2)c1
InChIKey: CVIGIFUFGSHWDX-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.41, ALogP 2.57, HBA 5, HBD 3, PSA 96.89, QED 0.62
Compound (SMILES): C[C@H](CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(F)(F)F)cc1
InChIKey: GGJQHRVUXPWESE-GFCCVEGCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to Sigma 2-receptor (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.25, ALogP 6.12, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): COc1ccn(-c2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: UXYBQHAMKCVWPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 467.57, ALogP 3.95, HBA 6, HBD 1, PSA 77.29, QED 0.45
Compound (SMILES): COC(=O)c1cn(C)c2c(Cl)cc(-c3cccnc3)cc12
InChIKey: SBJPRXHCUOLAFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.75, ALogP 3.68, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2c(C(F)(F)F)cccc21
InChIKey: VZNBCQJNAWFDRP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.34, ALogP 2, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): COc1cc(Br)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SDMHZCAFBFMNOP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.41, ALogP 4.79, HBA 6, HBD 0, PSA 74.08, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: FUXOFCQWUJROPU-UFRJJSLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-DPN from mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by radioligand competition binding based assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 3321.98
Compound (SMILES): CC(C)NC(=O)c1cccc2nc(-c3cn(COP(=O)([O-])[O-])c4c(F)c(F)c(F)cc34)ccc12.[Na+].[Na+]
InChIKey: OADNWDUZANEWSZ-UHFFFAOYSA-L
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 493.38, ALogP 4.48, HBA 5, HBD 3, PSA 113.68, QED 0.27
Compound (SMILES): CN1CCC(O)CC1CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: DJOQNXCXUPKHSP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 459.38, ALogP 4.03, HBA 5, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5nccn6ccnc56)CC4)NC3=O)c(=O)oc2c1
InChIKey: TZMMGWGOWSOEFN-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 529.65, ALogP 3.6, HBA 8, HBD 1, PSA 99.22, QED 0.37
Compound (SMILES): O=C(c1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1)N1CCC2(COC2)C1
InChIKey: KLQGHOVYAYEFMV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.83, ALogP 4.8, HBA 3, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: JSPCHURBYBJNPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.64, ALogP 2.28, HBA 5, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): Cc1nc2ccc(NCc3ccc(F)cc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: CWVPKDGDBOTGNV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.88, ALogP 5.66, HBA 5, HBD 1, PSA 55.11, QED 0.41
Compound (SMILES): CCCCC1(c2cc(O)c3cc(-c4ccccc4)c(=O)oc3c2)CCCC1
InChIKey: DGCQFGIHBUKRCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.47, ALogP 6.17, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc2cc(-c3ccccc3)nn2c1
InChIKey: JQMKSDQHMLGONZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.39, ALogP 3.72, HBA 4, HBD 2, PSA 71.32, QED 0.59
Compound (SMILES): Cc1cc(-c2noc(CNS(=O)(=O)c3ccc(Cl)s3)n2)nc2ccccc12
InChIKey: LHDWWTCAUWPHID-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 420.9, ALogP 3.79, HBA 7, HBD 1, PSA 97.98, QED 0.53
Compound (SMILES): Cc1cnccc1-c1cc2c(cc1Cl)[nH]c(=O)n1nc(CNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc21
InChIKey: OEIVDMIUXUREQM-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 699.08, ALogP 5.81, HBA 10, HBD 4, PSA 192.78, QED 0.15
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)cc2F)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: MXKOPCFBGVEAGB-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.49, ALogP 5.25, HBA 5, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): Cn1ccnc1/C=C1\SC(=S)NC1=O
InChIKey: OPFHDYHSTXCMBR-PLNGDYQASA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL-3 (unknown origin) using DiFMUP as substrate incubated for 1 hr
Measurement: IC50 = 98390 nM (pChEMBL 4.010000228881836)
Descriptors: MW 225.3, ALogP 0.91, HBA 5, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)CC4CCN(C)CC4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WFAOCMRUJDNSOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 632.67, ALogP 4.97, HBA 9, HBD 2, PSA 127.56, QED 0.27
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: QKLGGWPQRCUEKF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.47, ALogP 4.49, HBA 5, HBD 1, PSA 67.33, QED 0.61
Compound (SMILES): N#CCNC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: JWJBXIKXZYICKF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.44, ALogP 4.64, HBA 4, HBD 1, PSA 69.02, QED 0.59
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C(C)(C)F)n1
InChIKey: FMYUDOFZRNHIBV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.51, ALogP 3.73, HBA 8, HBD 2, PSA 89.66, QED 0.47
Compound (SMILES): COc1ccccc1CC[C@@H](C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: RNSUXBLOIHCQGQ-MQZJHDQISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 382.46, ALogP 2.89, HBA 5, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@H]2CCOC2)n1
InChIKey: SCYJLANTBOIPFX-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.39, ALogP 1.3, HBA 9, HBD 1, PSA 108.98, QED 0.72
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4cccc5c4CCN5CCCN4CCC(O)C4)c3Cl)nsc2c1
InChIKey: HPRJHTKXIWOIBH-YQAGWJQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 230.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 622.19, ALogP 4.71, HBA 9, HBD 5, PSA 121.19, QED 0.15
Compound (SMILES): CN(C)c1nccn2c(-c3cncnc3)c(-c3ccc(F)cc3)nc12
InChIKey: OOFPPUBMQAMSBU-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.36, ALogP 3.06, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1)c1ccc(C)cc1
InChIKey: MDQCTPBSDIXVJF-YQEUNXDASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.91, ALogP 9.55, HBA 8, HBD 2, PSA 128.23, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCNC(=N)NCCC[C@H](C(=O)N[C@@H](CCCCNC(=O)c2cnco2)C(N)=O)NC1=O
InChIKey: XMWHQHXGOAVFPQ-DYXPKBHBSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Inhibition of AF9 YEATS domain (1 to 138 residues) (unknown origin) assessed as inhibition of probe-1 induced AF9 YEATS domain labelling incubated for 10 mins followed by UV-irradiation for 20 mins by Photo-cross linking based In-gel fluorescence scanning analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 2454.89
Compound (SMILES): Cc1nccc(N2CCCC3CC(C4(C(=O)Nc5ccc(F)cc5)CCC4)CCC32)n1
InChIKey: XZJKXGOWZFBPDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.55, ALogP 5.12, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: JUBPRXDFKLPILK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.4, ALogP 3.43, HBA 4, HBD 3, PSA 99.35, QED 0.61
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3ccsc3)cc12
InChIKey: UZUXYMSSWGZDIN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.34, ALogP 3.69, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): CC(=O)c1cc2c3c(c(C)cc2oc1=O)O[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(CO)CO)CC3
InChIKey: HJWQIDXRKIORTI-ZXIHRGIMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.68, ALogP 6.53, HBA 6, HBD 2, PSA 96.97, QED 0.19
Compound (SMILES): O=C(c1ccccc1Cl)N1CCCc2nc(C3(c4nc5ncc(C(F)(F)F)cc5[nH]4)CCC3)ccc21
InChIKey: MAUVGVGCMKPKJP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells measured after 48 hrs by fluorescence assay
Measurement: IC50 = 0.9583 nM (pChEMBL 9.020000457763672)
Descriptors: MW 511.94, ALogP 6.09, HBA 4, HBD 1, PSA 74.77, QED 0.36
Compound (SMILES): CN(C)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RROGCSAVXSOHHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.82, ALogP 3.77, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): CC(O)(CCCCCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RCFNLYYCRFFJSS-KZGVZANWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH3T3 cells preincubated for 2 hrs followed by SAG stimulation and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1241.43
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@@H](CC(=O)O)CC4)CC3)cc12
InChIKey: DIJOGBQYCAXFRN-UWUNEBHHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.54, ALogP 5.64, HBA 4, HBD 2, PSA 78.45, QED 0.48
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3cccc4ccccc34)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: HHZZSLZGLNZEPC-KAQDMCDHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 508.46, ALogP 5.29, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)C[C@H]1C
InChIKey: HHQKNFDAEDTRJK-LIOWZGMGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using MBP as substrate incubated for 40 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 749.98, ALogP 6.04, HBA 11, HBD 4, PSA 184.07, QED 0.15
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: RHWAUYCRYGMGRL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.28, ALogP 3.91, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): NC(=O)CNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: NSBASVCICIIERT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.76, ALogP 3.15, HBA 3, HBD 2, PSA 81.42, QED 0.8
Compound (SMILES): O=C(CSc1nc2cc(Oc3cccc4ccccc34)ccc2[nH]1)Nc1ccc(C(=O)O)cc1
InChIKey: XJVZYUUDCRDXQO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as inhibition constant using pNPP as substrate by spectrophotometric analysis
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 469.52, ALogP 5.94, HBA 5, HBD 3, PSA 104.31, QED 0.26
Compound (SMILES): Cc1ccc(O[C@H]2CC[C@H](C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cn1
InChIKey: AJOBXCFQAFSDKG-RUCARUNLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.47, ALogP 4.03, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc3occ(CNC4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: KDTFGMQWSPNJKJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 435.57, ALogP 6.31, HBA 4, HBD 2, PSA 74.98, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: QGWNCGGEDQQXAX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.07, ALogP 7.22, HBA 6, HBD 0, PSA 61.19, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2cocn2)cc1
InChIKey: LTYLSLKYZHFGLD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 289.29, ALogP 2.17, HBA 5, HBD 2, PSA 93.46, QED 0.82
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WCULREPIIZZTKC-OPHLYHHLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 889.08, ALogP 0.05, HBA 11, HBD 12, PSA 321.95, QED 0.04
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(=O)NCC(=O)Nc1ccccc1
InChIKey: WYBUQXJGJLQFDL-IGMOWHQGSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 830.99, ALogP 2.93, HBA 8, HBD 11, PSA 269.44, QED 0.03
Compound (SMILES): CCc1ncc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIKey: GESRUFGLSOLJIG-PBYQXAPXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 673.61, ALogP 8.51, HBA 6, HBD 1, PSA 101.85, QED 0.19
Compound (SMILES): CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc3ccccc3n12
InChIKey: NCKBFLCWNPAJQS-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.61, ALogP 5.83, HBA 7, HBD 1, PSA 98.48, QED 0.29
Compound (SMILES): O=C(O)C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: KFRKRECSIYXARE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of KKQYDREFLLDFQFK-FITCH from recombinant GST-tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells by fluorescence polarization analysis
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 451.29, ALogP 5.12, HBA 7, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): CN(c1nccc(-c2cnn3ncccc23)n1)C1CC1
InChIKey: OAIXSJCARVACKE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 266.31, ALogP 1.78, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(F)cc1
InChIKey: BNBZCXFBJXUZDH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(C(=O)Nc2c(F)cccc2F)cn1
InChIKey: KDVVIMMGQHFHBT-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.42, ALogP 4.06, HBA 6, HBD 1, PSA 93.54, QED 0.67
Compound (SMILES): CN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
InChIKey: RORQWFZBNDBULQ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 320.82, ALogP 2.67, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCN(C(=O)CN)CC1
InChIKey: FCWSNYSDKPDNML-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 508.02, ALogP 4.06, HBA 6, HBD 1, PSA 77.26, QED 0.54
Compound (SMILES): Cc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: SMFNNXPXCGWCJX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 380.49, ALogP 3.58, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): O=C1CCCc2cc(Nc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)n3)ccc21
InChIKey: MUUKWNROYQHVFW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 528.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 551.58, ALogP 6.03, HBA 7, HBD 3, PSA 122.31, QED 0.23
Compound (SMILES): CCCc1[nH]c2nc(C)ncc2c1C
InChIKey: ZRQKZMBAVFTMEK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 189.26, ALogP 2.53, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ccncc2-c2cnn(C)c2)cc1
InChIKey: HLIMXOHUENHTTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.52, ALogP 5.25, HBA 8, HBD 1, PSA 96.09, QED 0.31
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccccc3)[C@@H]1CO2
InChIKey: ZZOGNBGGXVYUEA-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 396.49, ALogP 3.04, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CCCCc1cn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)nn1
InChIKey: WISUUWHFKDZRID-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 592.77, ALogP 6.59, HBA 7, HBD 1, PSA 85.17, QED 0.17
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: YIZFXDITRHVCFH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.44, ALogP 5.27, HBA 4, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): Cc1c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)[nH]c2ccccc12
InChIKey: HWPIAYNLKGWDKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.42, ALogP 3.96, HBA 5, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCC(=O)NO)(C3)C2
InChIKey: TYMNJEPTNOZUMD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 336.48, ALogP 3.31, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: PGTBZRBDSRALFK-YYDJUVGSSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 397.31, ALogP 6.68, HBA 2, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccn4ccnc4c3)cnc3[nH]ccc13)CC2
InChIKey: WYRYJOOIUIBNJB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.46, ALogP 2.98, HBA 5, HBD 2, PSA 78.32, QED 0.56
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
InChIKey: RVKNONNXSNALJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 538.61, ALogP 5.04, HBA 10, HBD 1, PSA 115.38, QED 0.23
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: KJAMXLPKMJCMAV-BNQFTCSMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.49, ALogP 2.65, HBA 8, HBD 3, PSA 119.31, QED 0.44
Compound (SMILES): COc1cc(NC2=C(c3ccccc3OC)C(=O)NC2=O)cc(OC)c1
InChIKey: WJIWVMYKBIUNRG-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.36, ALogP 2.19, HBA 6, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): Cc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: UPHXZOXRHLQRAZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 437.55, ALogP 3.86, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4C)c2C)cc1OCc1cccc(C#N)c1
InChIKey: MMUUQCDECPESSR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 609.17, ALogP 6.56, HBA 6, HBD 2, PSA 86.62, QED 0.18