lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: LFGXKIVXIWOATF-JOCQHMNTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.46, ALogP 3.83, HBA 6, HBD 3, PSA 118.53, QED 0.47
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(C[C@@H]1CNC[C@H]1O)CCCCCOc1ccccc1CN3
InChIKey: CSYVEHWJTGNMOY-PZJWPPBQSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.6, ALogP 2.81, HBA 9, HBD 3, PSA 99.84, QED 0.54
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: DVBHEDLDLJERFO-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.67, ALogP 2.85, HBA 10, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCN(C)CC1)CCCCCOc1ccccc1CN3
InChIKey: AWLUUDKTCDEPGP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.66, ALogP 4.57, HBA 8, HBD 1, PSA 70.82, QED 0.59
Compound (SMILES): COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: LFGXKIVXIWOATF-JOCQHMNTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.46, ALogP 3.83, HBA 6, HBD 3, PSA 118.53, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2OC)cc1
InChIKey: CHAKRWLZDRRATP-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O70572
Assay: Inhibition of mouse nSMase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.57, ALogP 3.97, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCOC1
InChIKey: XEVOKCFEKXPSNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 294.31, ALogP 2.08, HBA 5, HBD 1, PSA 62.66, QED 0.92
Compound (SMILES): O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCCC1.O=C(O)C(F)(F)F
InChIKey: BQIQXEUZWUATST-GNAFDRTKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 493.05, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(Cl)cc3)C[C@@H]21
InChIKey: UJTKRTAWEQKHLE-PILWDZAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLp using fluorogenic substrate by microplate reader
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.95, ALogP 1.41, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(Sc3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)n2N)cc1
InChIKey: XTORIBQKIUKJLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 504.41, ALogP 5.39, HBA 6, HBD 2, PSA 89.59, QED 0.32
Compound (SMILES): CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1
InChIKey: NIGGKHQHUNJNPM-OEDIKBKPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin)
Measurement: IC50 = 56660 nM (pChEMBL 4.25)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(-c5cnn(C)c5)cc43)ccn2)C[C@H](C)O1
InChIKey: JLBMPAIKDCGEES-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.48, ALogP 3.43, HBA 7, HBD 0, PSA 61, QED 0.54
Compound (SMILES): COc1cc(C(Nc2ccccn2)c2cc3c(cc2O)OCO3)cc(OC)c1OC
InChIKey: LAMGRAMZRMRRMH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant STAT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA binding activity with SK-MEL-5 nuclear extract incubated for 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 3.74, HBA 8, HBD 2, PSA 91.3, QED 0.61
Compound (SMILES): COC/C=C/C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIKey: QYQCLNIADGTZBL-UCTAJKHQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange incubated for 2 hrs in presence of GppNHp by fluorescence based analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 694.79, ALogP 6.29, HBA 10, HBD 0, PSA 122.29, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[Se]SC[C@@H](C(N)=O)NC1=O
InChIKey: NUXUVKIMMFYBMZ-XRVGGGAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 973.03
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2cccc(OC(F)(F)F)c2)no1
InChIKey: IRUKOABKCIIPDI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 19640 nM (pChEMBL 4.710000038146973)
Descriptors: MW 415.37, ALogP 4.35, HBA 5, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIKey: BKOMRHGWSXFZSH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of fXIa (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 477.95, ALogP 3.19, HBA 7, HBD 2, PSA 104.17, QED 0.36
Compound (SMILES): O=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1O
InChIKey: VYMOEMKHCRZWMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in Escherichia coli BL21(DE3) cell measured after 16 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.77, ALogP 5, HBA 6, HBD 2, PSA 105.31, QED 0.4
Compound (SMILES): N#Cc1nc2c(nc1C#N)C1(OCCO1)c1ccccc1-2
InChIKey: SRDZVQATVIGJSQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.25, ALogP 1.45, HBA 6, HBD 0, PSA 91.82, QED 0.72
Compound (SMILES): CC(C)COP(=O)(OCC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC(C)C)OCC(C)C
InChIKey: ZKOFLWXFYOPZDH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.76, ALogP 9.62, HBA 7, HBD 0, PSA 83.95, QED 0.17
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIKey: MUEMNJUQMHLTRR-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 3.64, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCF
InChIKey: DBCKUHXBFYTRTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 344.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.52, ALogP 3.11, HBA 9, HBD 1, PSA 108.87, QED 0.33
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)[C@@H]1c1cccnc1
InChIKey: HGCZGYHCBRKJNB-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): O=C(O)c1cccc2c1CN(C(=O)N1[C@@H]3CC[C@H]1C[C@@H](OCc1c(-c4c(Cl)cccc4Cl)noc1C1CC1)C3)C2
InChIKey: NUWNCUAPJNWTNP-PMOLBWCYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 582.48, ALogP 6.87, HBA 5, HBD 1, PSA 96.11, QED 0.34
Compound (SMILES): COc1cc(O)cc(C(=O)O)c1C(=O)c1c(O)cc(CO)cc1O
InChIKey: YCPLUXNGUOLQOK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThioflavinT-dye based fluorescence analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 334.28, ALogP 1.23, HBA 7, HBD 5, PSA 144.52, QED 0.51
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccc(CN)cc3)cc2n1Cc1ccccc1
InChIKey: ZLEMZNRPZNUSGA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.56, ALogP 4.48, HBA 6, HBD 3, PSA 94.78, QED 0.38
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C)c1
InChIKey: LUCKWELTQDFYKR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.58, ALogP 5.44, HBA 6, HBD 1, PSA 78.27, QED 0.56
Compound (SMILES): COc1cc2c(cc1O)OC(c1ccccc1)CC2=O
InChIKey: WCXMGPNELNHROM-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus ATCC 6538p SrtA expressed in Escherichia coli TOP10 using Dabcyl-QALPETGEE-Edans as substrate incubated for 1 hr by fluorometric analysis
Measurement: IC50 = 96100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(NC(=O)c3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21
InChIKey: QBWCBCCHHYJEEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant GST-tagged RET (unknown origin) using EAIYAAPFKKK as substrate in the presence of ATP of 100 uM by western blot analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.45, ALogP 5.24, HBA 6, HBD 2, PSA 98.72, QED 0.4
Compound (SMILES): O=C(O)c1sc(-c2ccccc2)nc1O
InChIKey: DDTDWJSTNSEBRO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.24, ALogP 2.21, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCC/C=C/CCC[C@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)(C)C)NC1=O
InChIKey: FBPLJGUEIUVSOO-OLKTYZICSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human full length beta catenin expressed in Escherichia coli (BL21) DE3 assessed as dissociation constant by fluorescence based analysis
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2392.9
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3[nH]2)c1
InChIKey: PATSJMHSNAENAO-JXMROGBWSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphalisa analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 505.62, ALogP 3.91, HBA 6, HBD 3, PSA 110.79, QED 0.34
Compound (SMILES): Oc1ccc(CCNc2nc3nc(n2)N2CCN(CC2Cc2ccccc2)c2nc(nc(Nc4ccc(Oc5ccccc5)cc4)n2)NCCOCCOCCOCCOCCN3)cc1
InChIKey: NQPPQCXSCCQDRT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent-labeled BH3 peptide from recombinant MCL1 (unknown origin) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 885.04, ALogP 5.79, HBA 18, HBD 5, PSA 198.32, QED 0.1
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2C)n1
InChIKey: JENUMEXEVAAAJX-JTQLQIEISA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL10 induced calcium flux by FLIPR method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.49, ALogP 3.58, HBA 9, HBD 0, PSA 92.93, QED 0.47
Compound (SMILES): O=C(O)CCC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1
InChIKey: MCLQTWVCUVNNQM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 437.46, ALogP 3.58, HBA 4, HBD 1, PSA 91.75, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: YXAKRQSPOCWCNQ-XHBZVTFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1003.22
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: QSMMJDCSIJNNSR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using QF24 as substrate incubated for 3 hrs by spectrofluorometer assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.49, ALogP 3.71, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCCCC1
InChIKey: QAUYNVHQOSFRLI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.76, ALogP 5.59, HBA 8, HBD 1, PSA 106.58, QED 0.22
Compound (SMILES): CN1CCC(Oc2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: TYSGQADZVUXLOW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.4, ALogP 5.3, HBA 7, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): CNC(=O)NC(=N)NCc1cn(CCCC(=O)N2CCCCCCCC(=O)OCC2)nn1
InChIKey: LHZCWMITUAJSAT-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 450.54, ALogP 0.74, HBA 8, HBD 4, PSA 154.33, QED 0.28
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(OC(=O)N(C)C)c4)C(C)C3)c12
InChIKey: VCYAIYACPTUHNX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) in presence of ATP at 25 uM
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.52, ALogP 3.43, HBA 6, HBD 2, PSA 103.45, QED 0.65
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1C1OC[C@@H](O)[C@@H]([C@H](O)C[S@+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIKey: LFIVRXUWHLZZKP-UWLLEWQTSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.44, ALogP -1.55, HBA 9, HBD 5, PSA 162.75, QED 0.21
Compound (SMILES): O=C(OCCCN1CCN(c2ccccc2)CC1)c1cccc2ccccc12
InChIKey: KZHMQBMDARGNNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3 receptor assessed as inhibition constant incubated for 90 mins by scintillation counting method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.48, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1
InChIKey: XLBZETYJTUVTDD-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.45, ALogP 2.54, HBA 5, HBD 1, PSA 102.06, QED 0.85
Compound (SMILES): C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC
InChIKey: VAIBGAONSFVVKI-WSIXPUKHSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of PP5 (unknown origin) using [3H]-phosphohistone as substrate by liquid scintillation counting analysis
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 606.75, ALogP 3.95, HBA 10, HBD 3, PSA 164.5, QED 0.08
Compound (SMILES): O=C1NC=NC2C1C=C(c1ccc(Br)cc1)N2c1ccccc1
InChIKey: NBOABNHZJNYSAR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of full-length human PFKFB3 (1 to 520 residues) incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.23, ALogP 3.41, HBA 3, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(=O)CC4)ccc3OCC)nc12
InChIKey: CYXAZOSWFSIDOA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in Sf9 insect cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.56, ALogP 2.03, HBA 8, HBD 1, PSA 127.25, QED 0.56
Compound (SMILES): Cc1nsc2c1C(c1ccc(Cl)cc1)=NCc1onc(C)c1-2
InChIKey: MIUWGYOFISOCGP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 329.81, ALogP 4.42, HBA 5, HBD 0, PSA 51.28, QED 0.66
Compound (SMILES): NC(=O)c1ccc(NC2CCCC2)nc1
InChIKey: HTKJVDABQHUEPR-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 205.26, ALogP 1.53, HBA 3, HBD 2, PSA 68.01, QED 0.79
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: VTTDYXLYODLROC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 474.49, ALogP 5.49, HBA 5, HBD 2, PSA 86.17, QED 0.41
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COCc1cccc(-c2ccccn2)n1
InChIKey: YAHKEYSOXIOPGY-QOFCPZNDSA-N
Target: Sphingomyelinase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P11889
Assay: Inhibition of Bacillus cereus SMaseC
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.7, ALogP 6.61, HBA 5, HBD 2, PSA 81.26, QED 0.18
Compound (SMILES): NC(=O)N1N=C(c2ccccc2)CC1c1ccccc1OCC(=O)NO
InChIKey: QTEUSYJIYSWWOC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney aminopeptidase N
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.37, ALogP 1.8, HBA 5, HBD 3, PSA 117.25, QED 0.56
Compound (SMILES): Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIKey: OODPPJDFRMJIDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): O=C(COCc1ccccc1Br)NCCc1nc2ccccc2[nH]1
InChIKey: LAAXWTANFBKWOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzain
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 388.26, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3cccc(F)c3)C4=O)nn2)cc1
InChIKey: ZNBGSCKJUKPSDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 48.12 nM (pChEMBL 7.320000171661377)
Descriptors: MW 521.49, ALogP 2.21, HBA 9, HBD 1, PSA 154.55, QED 0.3
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCN4CCC(CC5Cc6cc(OC)c(OC)cc6C5)CC4)c3C(C1)C2.Cl.Cl
InChIKey: NULVQNABVRADJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 600.25, ALogP 8.22, HBA 5, HBD 1, PSA 46.62, QED 0.25
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2cccc(F)c2)OC[C@H]1O.[Cl-]
InChIKey: DLTFYJDQJCIPME-IZZWIDMSSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.44, ALogP -1.32, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIKey: ICBFITLMTVXRNS-LBPRGKRZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 386.25, ALogP 2.19, HBA 3, HBD 4, PSA 107.53, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C)ccc3c2C)CC1
InChIKey: DKOGVCVYLCPGRT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): C/C=C/CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: QWGXUTJHVFZQEF-IGYKWVTLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.58, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): CC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIKey: GHAJNZREWTZYQJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at SMO D473H mutant (unknown origin) expressed in mouse TM3 cells coexpressing Gli-luc reporter gene assessed as inhibition of Hh-Ag1.5 induced Gli luciferase activity incubated for 48 hrs by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 314.77, ALogP 3.7, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): N=C1NC(=O)C(=C2CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.14, ALogP 0.28, HBA 3, HBD 5, PSA 109.87, QED 0.44
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCCc2ccccc2)C1=O
InChIKey: ZQCUSWUJEJFREJ-QZFRTWIZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human SSTR2
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 589.78, ALogP 4.97, HBA 5, HBD 3, PSA 120.76, QED 0.18
Compound (SMILES): CC(C)CN(C1CCc2ccc(F)cc21)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: CDXCJUXDXKLVLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 503.64, ALogP 4.77, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CCCc1nc2c(N)nc3ccc(N=[N+]=[N-])cc3c2s1
InChIKey: YAJCXEODRRPPSM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 284.35, ALogP 4.32, HBA 5, HBD 1, PSA 100.56, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(-c3ccc(/C=N/NC(=N)N)cc3)c2)cc1
InChIKey: LKSCKXBIHBGHEC-JVWAILMASA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 2948 nM (pChEMBL 5.53000020980835)
Descriptors: MW 370.5, ALogP 5.14, HBA 2, HBD 3, PSA 74.26, QED 0.34
Compound (SMILES): Cn1cnc2c(c(-c3cccc(C#N)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: TZFDWALWVHVCPE-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement of labelled SMRT peptide from BCL6 BTB domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 418.84, ALogP 2.96, HBA 7, HBD 1, PSA 105.6, QED 0.55
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(S(N)(=O)=O)c1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: POLSXCWNHOLPCH-ZJBJCVSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 506.58, ALogP 1.78, HBA 5, HBD 3, PSA 135.59, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cccs2)cc1
InChIKey: OBPRXAVRJYEHNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 232.16 nM (pChEMBL 6.630000114440918)
Descriptors: MW 462.39, ALogP 4.51, HBA 5, HBD 1, PSA 75.76, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1
InChIKey: DTCZEBQJPWEFDH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.48, ALogP 2.66, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): Cc1ccccc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: QVIPCVQEBXPHAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 550.67, ALogP 4, HBA 10, HBD 2, PSA 104.34, QED 0.33
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: BWKZOUZMPRSJGK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 3.55, HBA 5, HBD 1, PSA 103.41, QED 0.71
Compound (SMILES): CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: SQYZBSPQNGOKJY-MEKGRNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiroperidol from rat D2L receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.86, ALogP 8.06, HBA 4, HBD 2, PSA 46.94, QED 0.2
Compound (SMILES): CCCCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O
InChIKey: KYRHHTFKIXWPJS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.49, ALogP 3.38, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)Cc2cnc(CC(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cn2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: AORXVWVINQWUBZ-UYMKNZQYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 939.13, ALogP 4.4, HBA 8, HBD 4, PSA 182.8, QED 0.11
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccc(OC)cc2OC)c1C
InChIKey: GPLSAXQRPXHNOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccccn3)n[nH]2)C1
InChIKey: RNCRMJAZEFHCPK-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 329.4, ALogP 3.32, HBA 5, HBD 3, PSA 91.93, QED 0.78
Compound (SMILES): CC(C)C[C@H](C(=O)N1CCN([C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C[C@H]2CCOC2=O)CC1)N1C(=O)N[C@@H](CC(=O)O)C1=O
InChIKey: HFGHVMJBMIQBMK-NXNFSMPISA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to PCSK9 (unknown origin)
Measurement: Kd = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 693.76, ALogP -2.55, HBA 11, HBD 7, PSA 287.72, QED 0.03
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(N4CCCC4)c3)c2C)c1
InChIKey: PMVDZAGPSCWRTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.47, ALogP 3.45, HBA 7, HBD 1, PSA 81.51, QED 0.67
Compound (SMILES): Cn1cc(-c2[nH][nH]c(=O)c2-c2cn(C)c3ccccc23)c2ccccc21
InChIKey: KMUWGGSPJUQION-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 342.4, ALogP 4.02, HBA 3, HBD 2, PSA 58.51, QED 0.5
Compound (SMILES): Cc1c(-c2ccccc2)n(C(=O)c2ccccc2)c2ccc(S(C)(=O)=O)cc12
InChIKey: NAORRMPCCHXHJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) at 5 uM by colorimetric method
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.48, ALogP 4.71, HBA 4, HBD 0, PSA 56.14, QED 0.51
Compound (SMILES): c1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4[nH]ncc4c3)nc2c1
InChIKey: XEJHERUNMIIHFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.46, ALogP 4.98, HBA 6, HBD 4, PSA 107.2, QED 0.33
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1cccc(S(N)(=O)=O)c1
InChIKey: QUUXYRMPAZBAAU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 367.39, ALogP 1.11, HBA 8, HBD 2, PSA 142.67, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc(-c4nncn4CN4CCN(C)CC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: KCGZBCPPQUZSHH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 597.66, ALogP 3.53, HBA 11, HBD 1, PSA 115.34, QED 0.29
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: HMCRPKUUDIXARV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.56, ALogP 5, HBA 6, HBD 1, PSA 85.36, QED 0.42
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OC[C@@H]2C1
InChIKey: RSEWFMXCMHFDMS-CJNGLKHVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 485.51, ALogP 4.62, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: GIUCZRMHQPNQEJ-FLYYSWJDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 632.69, ALogP 5.21, HBA 8, HBD 2, PSA 103.71, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: UMGAEZZLIPARFA-XHBZVTFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 974.23, ALogP -2.75, HBA 13, HBD 15, PSA 396.61, QED 0.02
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: ANGMGEOZQHWOBK-NKPXSSHVSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): COc1cc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cn1
InChIKey: YOLJUQJWAVHFQX-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.34, QED 0.89
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4[C@@H]5CC[C@H]4COC5)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: JXMRFLWUZASPFL-PHIMTYICSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.36, ALogP 4.56, HBA 6, HBD 3, PSA 107.55, QED 0.5
Compound (SMILES): Cc1nnc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCC3)c2)s1
InChIKey: HQRYNOVKRKLADI-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.44, ALogP 3.1, HBA 5, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Oc1ccc(/C=N\n2c(Cc3ccccc3F)n[nH]c2=S)cc1
InChIKey: FMYLBVGFDKBWPM-ZDLGFXPLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 20 mins by microplate reader analysis
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 328.37, ALogP 3.26, HBA 5, HBD 2, PSA 66.2, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCCC(COc3cccc(-c4nc(-c5ccc(C)nc5)no4)c3)C2)cc1
InChIKey: GOTPCGVBBMRUMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 454.57, ALogP 5.71, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)C1c1ccccc1
InChIKey: MINWQXNZUZBENO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 18680 nM (pChEMBL 4.730000019073486)
Descriptors: MW 372.47, ALogP 4.84, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)O)c2C#N)cc1
InChIKey: BHGICTOJXFKNKP-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.51, ALogP 5.51, HBA 6, HBD 2, PSA 108.13, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccs2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: YWDUVKQPUCLVMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 653.52, ALogP 5.71, HBA 9, HBD 2, PSA 142.61, QED 0.2
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccc(F)cc2)c1-c1ccc(F)cc1
InChIKey: NEDBOAMHRDZPKT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.38, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCOC(=O)COc1cc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)ccc1F
InChIKey: AQBIMLIJIGCILL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 622.74, ALogP 4.2, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(CC2=C(c3c[nH]c4ccccc34)c3ccccc3C(=O)C2=O)cc1
InChIKey: ZGPUJIKBVXJDGJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 493.56, ALogP 5.7, HBA 5, HBD 1, PSA 85.46, QED 0.28