lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc3cc(OC)ccc3nc2Nc2ccc(NC(=O)CN3CCN(C)CC3)cc2)cc1
InChIKey: JGEOHQTUDWEXGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system measured after 1 hr by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.63, ALogP 4.85, HBA 7, HBD 2, PSA 78.96, QED 0.35
Compound (SMILES): C#Cc1sc2c(c1Cc1ccccc1)COCc1nnc(C)n1-2
InChIKey: RQWNNXNWRKXBPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.4, ALogP 3.24, HBA 5, HBD 0, PSA 39.94, QED 0.68
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(CN)c3)ccc12
InChIKey: YJCSKOOAQMAARS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 333.44, ALogP 4.04, HBA 4, HBD 2, PSA 74.16, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccc(F)cc1
InChIKey: KQJURHRLSCALQG-AWCRTANDSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 626.77, ALogP 4.41, HBA 6, HBD 4, PSA 142.7, QED 0.19
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3noc(CCc4ccccc4)n3)cc2)c1
InChIKey: OKHWOXDDPKURRY-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues) using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.45, ALogP 4.22, HBA 6, HBD 2, PSA 97.48, QED 0.33
Compound (SMILES): COc1cc(C(=O)Nc2nnc(C3CCCCC3)o2)cc(C(F)(F)F)c1
InChIKey: PYUNGAFBELDMDB-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.34, ALogP 4.4, HBA 5, HBD 1, PSA 77.25, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: OPNKQHQUGQXDBT-DDFJWNRVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Ac-QRSRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 3651.13
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccc(F)cc56)C4)c2=O)CCCC3)cc1
InChIKey: WZHUTLQCLNERLG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: CHXDVCDKVGDPBZ-CTBJAFNXSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4383.83
Compound (SMILES): CC1(C)C(N)=N[C@@]2(CCOc3ccc(NC(=O)c4ccc(C#N)cn4)cc32)CS1(=O)=O
InChIKey: MUTRQBZDIQVCIM-NRFANRHFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.5, ALogP 1.75, HBA 8, HBD 2, PSA 147.53, QED 0.72
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc4oc(-c5ccc(NS(=O)(=O)c6ccc(Cl)s6)cc5)nc4c3)ccc2o1
InChIKey: NHPLRCYNHIREII-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 614.08, ALogP 5.92, HBA 9, HBD 2, PSA 148.58, QED 0.21
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1CC1CC1
InChIKey: IUYLNMPIDQAYSG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.62, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): CCCNc1ccc([C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KSLIUMDZRODUJT-SROIDHQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 114.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 514.71, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)n(C2CCCCC2)n1
InChIKey: ZEGJEXDVDXJHTN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.43, ALogP 3.13, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccc(Cl)nc3)cc2n1
InChIKey: GJIJMADMVAURBH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.86, ALogP 4.83, HBA 5, HBD 1, PSA 78.1, QED 0.48
Compound (SMILES): COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIKey: IRCRYEWFLUGQSN-LOSJGSFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 499.62, ALogP 3.82, HBA 7, HBD 2, PSA 89.24, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: JCMRYSUCNIGUMR-HHCVMICMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1543.71
Compound (SMILES): COc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1
InChIKey: SEAPXDZUEOJLLG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human microsomal CYP1A2 expressed in baculovirus infected BTI-TN-5B1-4 cell microsomes using CYP/Luciferin as substrate pre-incubated for 30 mins followed by NADPH regeneration mixture addition and measured after 30 mins by Promega P450-Glo assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.28, ALogP 2.9, HBA 6, HBD 1, PSA 78.13, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCCCC2)CC1
InChIKey: ZYXSTFDPOVVQDO-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 343.43, ALogP 2.07, HBA 5, HBD 0, PSA 58.69, QED 0.86
Compound (SMILES): CN(C)CCn1cc(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: WZZHTEOWWFBIBK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosphorylation at Tyr15 residue measured after 6 hrs by ELISA
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 552.51, ALogP 4.82, HBA 8, HBD 1, PSA 69.53, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(C(F)(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: YJFDMVOGTJSYBI-KVQBGUIXSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.32, ALogP -0.7, HBA 10, HBD 3, PSA 168.47, QED 0.6
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO)c4)CC3)cc2oc1=O
InChIKey: AKHUHXLIAAFKEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZZHAINUKVRVYIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.9, ALogP 4.82, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC
InChIKey: MSOXNRHEAAYSSF-UJMIPNDGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 to 22 hrs by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 383.4, ALogP -0.71, HBA 8, HBD 4, PSA 126.71, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HNLLUACTCLYMSR-OBNYEPLPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 8.972 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3646.07
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MUTDHCVPHOKJPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 187.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 549.63, ALogP 3.62, HBA 10, HBD 3, PSA 130.18, QED 0.27
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc12
InChIKey: BDRVALSHHRCTMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.75, ALogP 5.42, HBA 3, HBD 2, PSA 71.34, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2cnc3ccccc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: SPAWONGCLNYYTM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.47, ALogP 2.71, HBA 4, HBD 1, PSA 73.74, QED 0.73
Compound (SMILES): C=CC(=O)N(C)CC/C=C/c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2)c1C
InChIKey: NHUDINRYRMHHLR-FNORWQNLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.59, ALogP 5.35, HBA 5, HBD 2, PSA 101.21, QED 0.39
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)ccc1OCCSSCCN
InChIKey: CGBTUHCDUMYYPF-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T cell membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.73, ALogP 4.41, HBA 10, HBD 3, PSA 103.79, QED 0.15
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Cl)cc1O
InChIKey: NLLRROYKVIAJDC-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 299.74, ALogP 2.72, HBA 5, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): Cc1cccc(C)c1Cn1cc(CCC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)nn1
InChIKey: JGJCYKNAFRWDQF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS pre-incubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 615.79, ALogP 4.96, HBA 11, HBD 2, PSA 140.47, QED 0.17
Compound (SMILES): Clc1ccc(/C=N/Nc2nnc(-c3ccncc3)o2)cc1
InChIKey: WZOQWPXVFGNATC-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 299.72, ALogP 3.23, HBA 6, HBD 1, PSA 76.2, QED 0.59
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: LNMYXJZYCKWHRI-MYXIDGKQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1723.06
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(F)cccc4F)CCC(F)(F)CC3)CC2)c1
InChIKey: RJYHESVUZLXDQT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 517.55, ALogP 2.38, HBA 6, HBD 1, PSA 87.54, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: DSTIFCWWLQRNDR-LYWYLKPJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 3717.46
Compound (SMILES): C#CCSc1nc(Sc2nnc(C)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: VGWHMUNIOIHSIN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 133.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.59, ALogP 4.08, HBA 11, HBD 0, PSA 103.04, QED 0.21
Compound (SMILES): c1ccc2c(N3CCCC3)c3c(nc2c1)CCCC3
InChIKey: MPPAGJFGXFSONE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 252.36, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: JIEZXRHKELJUHK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): Cc1cc(=O)c2c(=O)oc3c4ccccc4oc(=O)c3c2o1
InChIKey: GPUIWGGAKULTMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.23, ALogP 2.31, HBA 6, HBD 0, PSA 90.63, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3CCC[C@@H]3CCCC[C@H]32)cc1
InChIKey: YGQJVBDEUZWGOV-LAUBAEHRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using fluorogenic HDAC substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.49, ALogP 5.73, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: JSVQMWDVJKCFFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 DAR Beta-Arrestin Recruitment Assay: For a secondary-screen and selectivity assays, DAR PathHunter® βarrestin GPCR cell lines from DiscoverX (Fremont, Calif.) were used. In the D2 Receptor PathHunter® β-arrestin GPCR cell line, the D2 DAR is overexpressed and fused with a small 42-amino acid fragment of β-galactosidase called ProLink on a CHO cellular background expressing a fusion protein of β-arrestin and a larger N-terminal deletion mutant of β-galactosidase (enzyme acceptor). When DAR is activated by dopamine, it stimulates binding of β-arrestin to the ProLink-tagged DAR and the two complementary parts of β-galactosidase form a functional enzyme. When substrate (PathHunter Detection reagent) is added, β-galactosidase hydrolyzes it and generates a chemiluminescent signal.
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 384.43, ALogP 2.26, HBA 6, HBD 0, PSA 60.47, QED 0.76
Compound (SMILES): c1ccc(COc2cccc(-c3cn([C@@H]4CN5CCC4CC5)nn3)c2)cc1
InChIKey: VJEPFPRUUZASOL-JOCHJYFZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 360.46, ALogP 3.79, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: BZVDNCMMXOHBMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 501.5, ALogP 8.73, HBA 4, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(Cl)c(F)c1
InChIKey: XBJFQWTUKHEYQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3c(F)cccc3F)cc2)cc1CC(=O)O
InChIKey: ZNWNTTKJQUBCKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 637.61, ALogP 7.19, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5nc(C(F)(F)F)cs5)cc4)c12)CCC3
InChIKey: IJBQFRNKHNQNRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 458.47, ALogP 4.15, HBA 7, HBD 2, PSA 98.72, QED 0.48
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O
InChIKey: RNEDPFDUMWDQHL-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.36, ALogP 1.63, HBA 4, HBD 3, PSA 98.32, QED 0.59
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4nc(OCC(F)(F)F)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: JSEHTBRCQXAZDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.49, ALogP 3.91, HBA 8, HBD 1, PSA 94.98, QED 0.47
Compound (SMILES): COc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BNJYMFAWZKZPKJ-GZTJUZNOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 374.42, ALogP 1.95, HBA 5, HBD 2, PSA 115.56, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: NRMCTKAPOMRSHA-IBNYQJFYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1596.81
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)N1CCCCC1
InChIKey: BJQLVFJZSCZHNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 550.49, ALogP 5.95, HBA 6, HBD 1, PSA 79.18, QED 0.34
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(Cl)c3)cc2)cc1
InChIKey: JOIGFQYVDNFODT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 413.93, ALogP 4.98, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CC[C@@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c21
InChIKey: OOFWPMVWFVUFGQ-SUEHMJIZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 845.01, ALogP 8.36, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C(C)C)n1
InChIKey: XJJBVDZYMLZFGA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 325.38, ALogP 2.06, HBA 7, HBD 1, PSA 90.52, QED 0.78
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: BHQDUHFENHZRRL-KQKGQGCBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 659.92, ALogP 4.19, HBA 8, HBD 4, PSA 160.35, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c1
InChIKey: CCBRJMCGHRTXRT-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 30 mins by [gamma-32P]-ATP assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.47, ALogP 3.68, HBA 7, HBD 5, PSA 147.05, QED 0.26
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cc(Cl)cc(C#N)c3)c21
InChIKey: ZLJGSFPZOYZMEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188H mutant in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 313.74, ALogP 3.67, HBA 4, HBD 1, PSA 70.81, QED 0.8
Compound (SMILES): O=C(OC1C[N+]2(CCCc3ccc(F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: GBCWXWXBNFRMHD-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 474.6, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1
InChIKey: HAKQWQKBXNRSHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 413.48, ALogP 3.68, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/c1ccc(=O)[nH]n1
InChIKey: IWMOPZWABZFLKF-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 98.03 nM (pChEMBL 7.010000228881836)
Descriptors: MW 228.25, ALogP 1.95, HBA 3, HBD 1, PSA 54.98, QED 0.87
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1
InChIKey: RWGLOYVKHMTDFT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR82
Assay: Agonist activity at human KCNQ5 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 469.56, ALogP 6.16, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): Cn1ccc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)n1
InChIKey: FKHMCPBCFQIVRS-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.87, ALogP 3.16, HBA 8, HBD 2, PSA 97.86, QED 0.48
Compound (SMILES): COCCSC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: JTCRCMIBIBLUOK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 262.33, ALogP 2.72, HBA 4, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): COc1ncc(-c2cc(OCC3(C)COC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CPUXOJVJEJZOSP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110beta/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by ADP-glo assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 542.56, ALogP 4.5, HBA 8, HBD 1, PSA 112.53, QED 0.35
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCC(F)(F)CC1)c(=O)n2C
InChIKey: WBTHSHILSDFASZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.42, ALogP 2.98, HBA 9, HBD 1, PSA 94.93, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1-n1cccn1)c1cc(-c2ccccc2O)n[nH]1
InChIKey: HXDBVTPEDLUQKF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.39, ALogP 2.9, HBA 5, HBD 3, PSA 95.83, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCC1
InChIKey: WKUCHBGDOUVQPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.4, ALogP 3.79, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1
InChIKey: BXNPMKUGMSFVIC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (510 to 857 residues) catalytic domain (unknown origin) expressed in Escherichia coli after 15 mins by mass-spectrometry analysis
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 434.5, ALogP 2.7, HBA 9, HBD 3, PSA 124.01, QED 0.56
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4cc(F)ccc4[nH]3)cc1)C2=O
InChIKey: WQVWSKPWEYNALT-MTJSOVHGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 470.46, ALogP 3.39, HBA 5, HBD 3, PSA 127.17, QED 0.37
Compound (SMILES): O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)c1ccc(N2CCOCC2)cc1
InChIKey: HLJZMXJIFWTHRT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.42, ALogP 4.4, HBA 5, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): O=C(/C=C/C1=Cc2ccccc2OC1)c1ccc(F)cc1
InChIKey: ZXRFRLBOBZPLJO-BJMVGYQFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 280.3, ALogP 4.04, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)SC1=S
InChIKey: XQJGKPVVZNMHLF-ULPWCQAASA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant GST-tagged SHP1 (catalytic domain 244 to 570 residues) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 633.58, ALogP 8.1, HBA 5, HBD 2, PSA 82.63, QED 0.13
Compound (SMILES): CCc1sc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: IAYHNWPUEMDPER-QHCPKHFHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 513.59, ALogP 6.96, HBA 6, HBD 2, PSA 84.34, QED 0.22
Compound (SMILES): COc1ccc(-c2coc3cc(OCCNC4CCCCC4)ccc3c2=O)cc1
InChIKey: APLCUZRFHQDBEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.48, ALogP 4.77, HBA 5, HBD 1, PSA 60.7, QED 0.59
Compound (SMILES): CC1(C)OC(=O)Nc2cccc(Oc3cc(Cl)cc(C#N)c3)c21
InChIKey: SDQJBFCZZXWMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.76, ALogP 4.8, HBA 4, HBD 1, PSA 71.35, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SISHAJDVGITTOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant full length human carbonic anhydrase-2 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.45, ALogP 1.29, HBA 4, HBD 1, PSA 83.71, QED 0.89
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: CHNSDJOKVUZBQF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human TEV cleavage site-linked CCR5 expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibition of CCL3-induced beta-arrestin recruitment incubated for 30 mins followed by CCL3 stimulation and measured after 16 hrs by Tango assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 317.78, ALogP 2.37, HBA 5, HBD 2, PSA 89.07, QED 0.78
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)C1
InChIKey: LUFGRXSXJCXLMP-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.87, ALogP 2.25, HBA 4, HBD 1, PSA 62.61, QED 0.82
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(NC6CCC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: JMFFJZHRARAACU-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 499.02, ALogP 2.67, HBA 9, HBD 3, PSA 126.98, QED 0.5
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1ccc(C(=O)NO)cc1
InChIKey: DARFUQJSJROALF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using Ac-ArgThr- Lys(Ac)Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 506.95, ALogP 4.22, HBA 5, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): O=C(O)CC1CCN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: VXOYCLUBPHEOMS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 447.93, ALogP 5.03, HBA 5, HBD 2, PSA 95, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccccc1Oc1cc(=O)n(O)c(=O)n1C
InChIKey: YOKUIUFXFFBDMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): COc1ccccc1Cc1cc2c(nn1)CCNCC2
InChIKey: GPIKOZDUDSBIBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.76, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OTRFKUGVIUBCQA-IMOQCWNESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3592.02
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(C)n2)cc1
InChIKey: SWWHZRPMWKWDDB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 21080 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.44, ALogP 4.15, HBA 5, HBD 0, PSA 53.47, QED 0.57
Compound (SMILES): C[C@H](c1ccccc1)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIKey: JFZIAPFELLCWLF-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 374.38, ALogP 3.18, HBA 6, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: GUEMGVWYVLHLBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 436.98, ALogP 2.62, HBA 5, HBD 2, PSA 123.4, QED 0.64
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccc(Cl)cc3)S2)cc1
InChIKey: QKVSDEQVGQXWCS-NTEUORMPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 409.88, ALogP 3, HBA 6, HBD 2, PSA 110.85, QED 0.75
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccc(CO)cc4)C3)cc2oc1=O
InChIKey: BXCUGXRKJOGSPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): Nc1nc(-c2cc(O)c(O)c(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ZXNLEZIGIRYUMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 175.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 351.32, ALogP 1.25, HBA 9, HBD 4, PSA 138.9, QED 0.4