lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC(F)F)c(C3=CCNCCC3)c2)n1
InChIKey: UQBQMWLGFSNAIR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 375.42, ALogP 3.94, HBA 6, HBD 3, PSA 71.1, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCNC(C)=O)cc32)c1C
InChIKey: BZYRCHBRDGOULK-QNGOZBTKSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.6, ALogP 2.87, HBA 4, HBD 4, PSA 106.33, QED 0.4
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BSUKRXZZCDPRGZ-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1210.45
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1)C(C)C
InChIKey: JUYMZGDZEIVCMZ-ZKMKTHNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1079.31
Compound (SMILES): O=C(Cn1c(CCNCc2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: PKUFMQLXKTUFMC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 424.55, ALogP 4.5, HBA 4, HBD 2, PSA 58.95, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: SUYRLPGKCVVVEL-SSNHPIBPSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 753.91, ALogP 0.34, HBA 7, HBD 10, PSA 274.5, QED 0.05
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
InChIKey: RTFQFPZKDYMMMJ-RIAKQDHQSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: % Activity remaining of SGK1 in the Dundee kinase panel at 1.0 µM
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1157.4
Compound (SMILES): N#Cc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: SXDNMIOVAAUQPF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 585.54, ALogP 7.48, HBA 4, HBD 0, PSA 67.16, QED 0.21
Compound (SMILES): CCCCCCCCCOCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DMXVUOGFRWKZBY-HAXDFEGKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.6, ALogP 0.17, HBA 13, HBD 4, PSA 201.01, QED 0.23
Compound (SMILES): COC(=O)CCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GSZDZVZLDONQBT-RAXVHSSMSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 544.59, ALogP -0.3, HBA 14, HBD 4, PSA 218.08, QED 0.18
Compound (SMILES): O=C1NC(=O)/C(=C/C2(c3ccc(-c4ccc5cccc(F)c5c4)[nH]c3=O)CCCC2)O1
InChIKey: HCJJZTVYMDJOJH-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.42, ALogP 4.3, HBA 4, HBD 2, PSA 88.26, QED 0.62
Compound (SMILES): CCN(CCCCOc1ccc(C2CC(=O)c3c(O)cc(OCCCCN(CC)Cc4ccccc4OC)cc3O2)cc1)Cc1ccccc1OC
InChIKey: RFJJUATUWWQTAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 710.91, ALogP 8.48, HBA 9, HBD 1, PSA 89.93, QED 0.09
Compound (SMILES): CC(C)[C@@H]1N(C(=O)C(F)(F)F)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: DZRWUTGASMVWBJ-WNJJXGMVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human LXRbeta transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 586.63, ALogP 4.98, HBA 5, HBD 1, PSA 94.99, QED 0.46
Compound (SMILES): COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: XEVXNFHZSRMVFH-CLYVBNDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 498.62, ALogP 4.94, HBA 5, HBD 1, PSA 53.62, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NCCc2nc3ccccc3n2CC(=O)Nc2ccc3c(c2)CCC3)CC1
InChIKey: IALWXGWWWXEHBS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 545.68, ALogP 4.47, HBA 6, HBD 2, PSA 105.56, QED 0.46
Compound (SMILES): CCCn1nc(OCc2ccc3ccccc3c2)c2cc(N)ccc21
InChIKey: PJSUYQQJCTVEKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 331.42, ALogP 4.76, HBA 4, HBD 1, PSA 53.07, QED 0.54
Compound (SMILES): O=S1(=O)CCn2cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c3cccc1c32
InChIKey: NDNVQRZXZHTRFT-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.47, ALogP 3.07, HBA 7, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): CC(C)n1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: DBPRXWIAVHNOQR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.49, ALogP 4.42, HBA 4, HBD 0, PSA 33.95, QED 0.83
Compound (SMILES): CON(C)C(=O)Oc1ccc(-c2cc(=O)c3c(OC(=O)N(C)OC)cc(OC(=O)N(C)OC)cc3o2)cc1
InChIKey: BFOHLCXWDVQYDH-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 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 531.47, ALogP 3.44, HBA 11, HBD 0, PSA 146.52, QED 0.41
Compound (SMILES): O=C(CCc1cn(-c2ccc(O)cc2)nn1)Nc1ccccc1
InChIKey: RVKXWBNTHGOIMF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 2.54, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): Cc1ccc([C@@H]2CCCN2Cc2cc(N3CCN(C)CC3)nc(C)n2)nc1
InChIKey: YSIJBVOXDOUPSR-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 366.51, ALogP 2.58, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2F)c1Cl
InChIKey: FMCLDFJJIAZKCA-DGCLKSJQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): CO[C@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: PNLMCNAXDCPSHW-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.51, ALogP 3.67, HBA 6, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): C#CCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: KOXYZQSETQEPGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.5, ALogP 3.96, HBA 6, HBD 1, PSA 58.87, QED 0.67
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CCCl)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: TUFPDUPBPJJIEW-HZPIKELBSA-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 = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 650.18, ALogP 2.46, HBA 5, HBD 7, PSA 187.04, QED 0.05
Compound (SMILES): COC[C@@H]1c2cc(OC)ccc2Sc2c(-c3cc(=O)cc(N4CCOCC4)o3)cccc21
InChIKey: QSONKSFUIKVPFI-NRFANRHFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.54, ALogP 4.39, HBA 7, HBD 0, PSA 61.14, QED 0.57
Compound (SMILES): O=C(NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: HSTHOARJPZGBSI-PNQPYDHWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells using [2,8-3H]-AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1015.86
Compound (SMILES): CCC(=O)N(Cc1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: SZQGSEKOXWECKF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation beta-arrestin recruitment after 60 mins by Pathhunter chemiluminescence assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.67, ALogP 5, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1cn(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)nc45)nc23)cn1
InChIKey: TUTWLHJWVYRQDY-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.53, ALogP 4.19, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: WTVWFZNHZAQDRY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 using S-tetralol as substrate in presence of NADP by fluorescence method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 305.33, ALogP 4.48, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): Oc1ccc(CC2CCc3ccc(O)cc32)cc1
InChIKey: GDNRGTROSZBGQB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCNC(=O)c1cc(F)c(NC(C)=O)c(OCc2ccccc2)c1
InChIKey: ABARGBHTUFZZEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.36, ALogP 3.11, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(Cl)cc1
InChIKey: XCKIPHSCDLNDDW-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 588.12, ALogP 4.76, HBA 10, HBD 2, PSA 113.33, QED 0.3
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(C(F)(F)F)CC2)n1
InChIKey: QFRPGGTZWLAEDU-HWKANZROSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.38, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-AVPDZUQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)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](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZZYLKRKABILHKY-RLEOURPZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 6204.18
Compound (SMILES): CCCCCn1nc(C(=O)Nc2ccc(Cl)cc2)cc1C(C)(C)C
InChIKey: NOTPEVXTTDTWFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 2349.5 nM (pChEMBL 5.630000114440918)
Descriptors: MW 347.89, ALogP 5.28, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): Cc1cc(NC2=NC3NCCCC3C(Nc3ccccc3S(=O)(=O)C(C)C)=N2)c(OC(C)C)cc1C1CCNCC1
InChIKey: ZXAPLYDEQIXKNR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 2656 nM (pChEMBL 5.579999923706055)
Descriptors: MW 580.8, ALogP 5.05, HBA 9, HBD 4, PSA 116.21, QED 0.36
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)cncc5[nH]4)c3n2)c1
InChIKey: RGPJCUPRDGWEBZ-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.54, ALogP 4.3, HBA 7, HBD 3, PSA 128.37, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: LCYONGDAANJLPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 448.93, ALogP 5.96, HBA 5, HBD 1, PSA 68.29, QED 0.37
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC1CCC1)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc2ccccc2c1)S(C)(=O)=O)[C@H](C)O
InChIKey: YWCMBSQSWRGFNS-MDPALHKASA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1721.08
Compound (SMILES): [2H]c1ccc2c(N3CC4CN(c5ncc(N6CCOC[C@H](N)C6)cc5C)CCN4[C@@H](C)C3)ccc(C#N)c2n1
InChIKey: PJUOJPXHYBNVRJ-NCPGKPPMSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.66, ALogP 2.37, HBA 9, HBD 1, PSA 97.78, QED 0.57
Compound (SMILES): Fc1cc(-c2c[nH]c3ncc(CNCc4ccccc4)cc23)cc2c(-c3cccnc3)ccnc12
InChIKey: YYHBOMHLEMTEKC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 459.53, ALogP 6.27, HBA 4, HBD 2, PSA 66.49, QED 0.31
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccnc(C(F)(F)F)c2)CC1
InChIKey: QCYHZNPSXFPJLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.52, ALogP 3.22, HBA 7, HBD 0, PSA 83.47, QED 0.55
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WSZHWBCEOHXGOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2248 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.51, ALogP 5.27, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): N#Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)N2
InChIKey: LLVGRQUDHSCNNV-ODLFYWEKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.35, ALogP 3.84, HBA 4, HBD 2, PSA 81.99, QED 0.55
Compound (SMILES): Cc1ccc(Oc2cccc(CN3C[C@@H]4CN(C(=O)Nc5noc6ccccc56)C[C@@H]4C3)c2)cc1
InChIKey: ZUURTKMGXWQWSI-SZPZYZBQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.56, ALogP 5.52, HBA 5, HBD 1, PSA 70.84, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(C(C)(C)C)cc2)sc2c1C(C)CCC2
InChIKey: QQKWECZMRALHGW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.64, ALogP 6.47, HBA 4, HBD 2, PSA 50.36, QED 0.43
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@@](O)(C(F)(F)F)C1
InChIKey: DGAHHZJXLPZBGT-FPTDNZKUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.48, ALogP 3.95, HBA 6, HBD 4, PSA 106.17, QED 0.37
Compound (SMILES): COc1ccc(CCCc2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: BOAHOVWCKIYLBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5HT2C receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.35, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): C[C@H](CCC(=O)OCCOCCOCCOCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UEQIVZOPDLSEID-DAUYZFDLSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 900.04, ALogP 7.29, HBA 16, HBD 2, PSA 269.67, QED 0.02
Compound (SMILES): CC[C@@H](C)COc1ccc([C@H](Cc2nnc(N)o2)NC(=O)[C@@H](C)c2ccccc2)cc1.Cl
InChIKey: AZSDWPXJLOLACA-POKLFOKASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 422.53, ALogP 4.28, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H](CO)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: HABCOXFZLVZQIL-JOCHJYFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of [3H]NO711 from mouse GAT1 expressed in HEK293 cells measured after 40 mins of incubation by LC-ESI-MS-MS method
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 489.11, ALogP 5.51, HBA 5, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NTEIIIVNNKOLSQ-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 506.62, ALogP 6.43, HBA 4, HBD 1, PSA 45.48, QED 0.28
Compound (SMILES): CC1(CN)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIKey: SLPYAFYUJAPVEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat#D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then quenched by the addition of 5 μl of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat#ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.93, ALogP 3.01, HBA 7, HBD 3, PSA 107.08, QED 0.7
Compound (SMILES): COCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21
InChIKey: GPNHYZOJBDPJHZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.42, ALogP 3.15, HBA 8, HBD 2, PSA 100.68, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3ccc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: ADULTFGLUXZKJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.63, ALogP 3.52, HBA 11, HBD 1, PSA 141.85, QED 0.34
Compound (SMILES): O=C(NCCNC(=O)c1ccc(S(=O)(=O)F)cc1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: SXCHQPVYJWXHSE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 734.53, ALogP 6.42, HBA 7, HBD 3, PSA 147.74, QED 0.09
Compound (SMILES): COCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCOC
InChIKey: LFEDLHADEYEZAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 641.63, ALogP 6.4, HBA 10, HBD 2, PSA 129.71, QED 0.14
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NKZTUIQTQVDTRI-RYUDHWBXSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.37, ALogP 3.63, HBA 5, HBD 3, PSA 89.42, QED 0.58
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1c(F)cccc1F
InChIKey: ZFUJUIGBBNKLCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.5, ALogP 4.78, HBA 7, HBD 2, PSA 84.21, QED 0.32
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(COCCF)CC3)nc12
InChIKey: LRWUOVFGKOZKOP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 7975 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.55, ALogP 3.37, HBA 7, HBD 1, PSA 76.16, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: CGECROIPOYJYHC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: ILFWWLWNMVDHEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 399.41, ALogP 3.57, HBA 5, HBD 2, PSA 76.38, QED 0.81
Compound (SMILES): CCCCCCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)C)cc1
InChIKey: GUGHZGUQZCBZHP-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARg (unknown origin) by SPR assay
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 336.43, ALogP 2.91, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): C=CC(=O)N(C)C(=O)Cc1c[nH]c2ncnc(-c3cc(F)cc(NC(=O)c4ccc(C5CC5)cc4)c3C)c12
InChIKey: FLZYRBRDNSWQOQ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 511.56, ALogP 4.92, HBA 5, HBD 2, PSA 108.05, QED 0.34
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cccnc12
InChIKey: REOHBDCKJQYOFZ-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4cc[nH]n4)cc3)cc21
InChIKey: XWUXXBXEPKJMQG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 375.43, ALogP 3.42, HBA 3, HBD 3, PSA 90.12, QED 0.66
Compound (SMILES): CN(CCCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1
InChIKey: KQRMXSNYQGICFO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 502.64, ALogP 4.42, HBA 5, HBD 1, PSA 84.3, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: IBBUOCVHTMRQOA-CPJSRVTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 47670 nM (pChEMBL 4.320000171661377)
Descriptors: MW 532.64, ALogP 2.92, HBA 5, HBD 4, PSA 125.63, QED 0.28
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: YYNZGLNDSZAWCB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1002 nM (pChEMBL 6)
Descriptors: MW 407.56, ALogP 3.39, HBA 4, HBD 1, PSA 47.02, QED 0.8
Compound (SMILES): CCCCCn1cc(-c2ccccc2OCc2ccccc2)nc1N.Cl
InChIKey: BXTXRTYCGTUURB-UHFFFAOYSA-N
Target: Toll-like receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15455
Assay: Inhibition of human TLR3 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as assessed as inhibition of poly(I/C)-induced NF-kappaB activation by quanti-blue SEAP reporter gene based spectrophotometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.45, ALogP 4.9, HBA 4, HBD 1, PSA 53.07, QED 0.6
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4c(c3)OCCO4)ccc12
InChIKey: KNOSKPVYWKOAAP-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.51, ALogP 5.25, HBA 6, HBD 3, PSA 84.09, QED 0.36
Compound (SMILES): CC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: JXTHHCLPBLVBPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 541.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 527.33, ALogP 7.07, HBA 3, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[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](Cc3ccc(O)cc3)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](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
InChIKey: HJCHCDDPIXZKDK-SPBKKYETSA-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 6111.95
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIKey: TWMIVEOPMJMSEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 309.45, ALogP 2.87, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): Cc1ccncc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XQLZXHQTAMMUIE-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.48, ALogP 5.18, HBA 5, HBD 3, PSA 78.52, QED 0.4
Compound (SMILES): CCN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(OC)cccc5n4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: OTASYYGEHSXRJI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 using KKSRGDYMTMQIG as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 549.6, ALogP 6.4, HBA 6, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: ATYIWWBJHCDMJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 509.48, ALogP 5.69, HBA 6, HBD 1, PSA 92.6, QED 0.37
Compound (SMILES): CNC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c12
InChIKey: JHAOYQJEXGNMLP-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.45, ALogP 3.18, HBA 6, HBD 3, PSA 83.87, QED 0.59
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(CN=[N+]=[N-])(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ZNCPNKLDPKQBMU-PTXBDFQUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membrane by scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 439.56, ALogP 5.29, HBA 5, HBD 2, PSA 107.68, QED 0.38
Compound (SMILES): CCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: MSAHMIDSPOLALX-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.56, ALogP 3.66, HBA 7, HBD 3, PSA 118.72, QED 0.35
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)n1
InChIKey: QSRHNBXYAIQWSQ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 489.6, ALogP 4.4, HBA 8, HBD 1, PSA 108.21, QED 0.49
Compound (SMILES): CC1COCC(C)N1Cc1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CC(F)(F)C3)ccn2)ccn1
InChIKey: AMTLMXXZOXTJDT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.59, ALogP 5.67, HBA 8, HBD 1, PSA 77.33, QED 0.42
Compound (SMILES): CC(O)c1nccn1Cc1cc(-c2ccccc2)on1
InChIKey: AFOXOGZPNJAOMI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 269.3, ALogP 2.64, HBA 5, HBD 1, PSA 64.08, QED 0.79
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)c3n2)c1
InChIKey: KDBUKEWYLXUJGW-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.62, ALogP 4.3, HBA 7, HBD 3, PSA 118.72, QED 0.31
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1C(F)(F)F
InChIKey: KTJFMJRAYXBLOZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 350.75, ALogP 3.74, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): CCn1nc2c(c1-c1ccccc1)CCNCC2
InChIKey: NIPBXUNGNIREQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 241.34, ALogP 2.26, HBA 3, HBD 1, PSA 29.85, QED 0.87
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4ccc5c(c4)[C@](C)(CC4CC4)C(=O)N5)c3n2)cn1
InChIKey: BWZJQTMIXIJENC-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.48, ALogP 4.17, HBA 6, HBD 1, PSA 85.07, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCC2CCOCC2)cc1OCc1ccccc1
InChIKey: FHAMFBODARLTNX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.46, ALogP 3.38, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ncc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: QBQDRXNVVTZECL-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 498.65, ALogP 5.86, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(F)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: MNLORVIDSBNMJS-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adrenergic A3 receptor expressed in CHO cell membranes assessed as inhibitor constant by radio ligand binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 432.44, ALogP -0.17, HBA 10, HBD 4, PSA 134.42, QED 0.42