lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12
InChIKey: XZSVNSUXHLAOOA-OAQYLSRUSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human CENP-E motor domain assessed as ADP levels preincubated with protein motor domain/microtubule for 60 mins followed by ATP addition measured after 20 mins by ADPglo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 605.52, ALogP 5.3, HBA 7, HBD 0, PSA 84.22, QED 0.28
Compound (SMILES): NC(=O)c1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1
InChIKey: QTZMKNXMEIBFBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.37, ALogP 2.57, HBA 2, HBD 3, PSA 84.9, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3c(F)cccc3c2=O)cc1
InChIKey: MMBIDJYHISXNSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Ellman's spectrophotometric method
Measurement: Ki = 60.79 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.33, ALogP 0.16, HBA 6, HBD 2, PSA 132.09, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: PEASPLKKXBYDKL-PPVJLBJZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 4491.94
Compound (SMILES): N#CN1CCC(NC(=O)c2ccnc(N3CCc4ccccc4C3)c2)C1
InChIKey: GPFFVTDRKDVTRS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.42, ALogP 1.93, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): Cc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl
InChIKey: VVCYZAVJEBBKQQ-MCJVGQIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.51, ALogP 3.47, HBA 5, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: UDCBKDXOJWQLIW-ADUILBNFSA-N
Target: Disabled homolog 2-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWQ8
Assay: Binding affinity to human Dab2 DH domain (33 to 191 residues) expressed in Escherichia coli BL21 (DE3) RIL cells pre-incubated for 10 to 15 mins before fluorescently labeled peptide addition by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1995.08
Compound (SMILES): O=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1
InChIKey: SKYYWSWIUKISCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activation of human recombinant S1P1 expressed in CHO cell membranes after 120 mins by GTP-gamma-35S-binding assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 455.5, ALogP 6.82, HBA 3, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIKey: FRCCNEXCBPNWQH-RCCKNPSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 456.32, ALogP 1.53, HBA 6, HBD 4, PSA 142.08, QED 0.28
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccco1
InChIKey: UZLCCZMTOAJPRS-LZYBPNLTSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 292.72, ALogP 2.77, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): CNCC(O)CN1CCc2cccc(Br)c2C1
InChIKey: CMKRAFRTTCJYDW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 299.21, ALogP 1.39, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): NC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: XXXUHZFWMQALKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 595.6, ALogP 5.4, HBA 7, HBD 3, PSA 126.65, QED 0.26
Compound (SMILES): C=CCC/C(C)=N\NC(=O)c1cccc(Br)c1
InChIKey: OIXYYXHVCRMIAN-GDNBJRDFSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.18, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(C(=O)Nc2c[nH]nc2C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c1Cl.O=C(O)C(F)(F)F
InChIKey: WMORVFYSMKHKEU-HAAWTFQLSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 678.6, ALogP 3.62, HBA 8, HBD 4, PSA 165.83, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl
InChIKey: WBEBMRZNBAJGJN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.07, ALogP 5.1, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1cnc(C[S+]([O-])C(c2ccccc2)c2ccccc2)s1
InChIKey: HXENWMLHCDZKBQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 65590 nM (pChEMBL 4.179999828338623)
Descriptors: MW 327.47, ALogP 4.49, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): O=C(CC(=O)N[C@H]1CCOC1=O)CC1CCCCC1
InChIKey: WFKGCUDGFYJDBT-LBPRGKRZSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Agonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.32, ALogP 1.35, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): COC(=O)c1ccc(CN[C@H]2CC[C@@H](Nc3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)cc1
InChIKey: MFGNCLUIQMYDQW-SZPZYZBQSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.07, ALogP 5.97, HBA 8, HBD 2, PSA 86.12, QED 0.25
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2S(C)(=O)=O)cnn1-c1ccc(Cl)cc1
InChIKey: VAQDAZJMMZDZFL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 403.89, ALogP 3.17, HBA 5, HBD 1, PSA 81.06, QED 0.71
Compound (SMILES): COc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1
InChIKey: RDRRVCQEBQNSOY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.91, ALogP 3.97, HBA 5, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCC(=O)NCCCCCC(=O)NCc2ccc(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCc3ccc(C(=O)NCCCCCC(=O)NCCCCCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)cc3)cc2)cc1)C1CCc2c(O)cccc2C1
InChIKey: MNEKFHUJJOMPGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2R
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1605.31
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)C[PH](Cc1cccc2ccccc12)(c1ccccc1)CC3
InChIKey: JDMMDHVJRHVVMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.5, ALogP 6.36, HBA 1, HBD 2, PSA 36.02, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(=Cc1ccccc1O)c1ccccc1-2
InChIKey: PEYKRJBXACUOOB-UHFFFAOYSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of fluorescent Bak BH3 peptide domain from human recombinant Bax by competition fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 315.33, ALogP 4.87, HBA 3, HBD 1, PSA 63.37, QED 0.42
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: ZODVNGJHTPZQCK-AWNIVKPZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 296.37, ALogP 4.47, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: MFKLABRPOAGSME-DXGDDUEYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 962.08, ALogP -2.14, HBA 13, HBD 14, PSA 403.26, QED 0.02
Compound (SMILES): COc1ccccc1-c1ccn2nc(NC(=O)c3cccc(Cl)c3)nc2c1
InChIKey: XYSYVXIJOIBVGM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.82, ALogP 4.31, HBA 5, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): NC(=S)c1cc(-c2cn(CC(CF)CF)c3cc(CO)ccc23)ccc1O
InChIKey: FLFHCSDQHLBMQT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.46, ALogP 3.7, HBA 4, HBD 3, PSA 71.41, QED 0.54
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(C#N)c5)c4F)nn3)cc12
InChIKey: SJSNJRWAMPFWPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 470.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.47, ALogP 3.16, HBA 9, HBD 2, PSA 151.47, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: FZYCFIQVUWSILG-STBDXXORSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 2402.79
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccsc4)snc3c2)cc1OC
InChIKey: ZFMHTDKHSBIAEB-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.46, ALogP 5.1, HBA 6, HBD 0, PSA 44.24, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OUANADRRCIIUDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 (805 to 1356 residues) expressed in a baculovirus infected Sf9 insect cell by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 518.95, ALogP 6.4, HBA 6, HBD 4, PSA 90.97, QED 0.25
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-AWEZNQCLSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccc(Cl)c(F)c1
InChIKey: RXGBMNQSUHGNEY-JFIZPMTGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 9786 nM (pChEMBL 5.010000228881836)
Descriptors: MW 504.09, ALogP 7.72, HBA 4, HBD 0, PSA 47.89, QED 0.3
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnn(C(C)C)c4)cc3s1)CCNC2
InChIKey: NBRXRUHVEBCBNF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 524.72, ALogP 4.68, HBA 9, HBD 3, PSA 93.1, QED 0.26
Compound (SMILES): [3H]CC([3H])C(=O)NCCCCNC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: WNFLQFAPYRIZST-JVWVBCIYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human neurotensin receptor 1
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): CCN1C(C)Cc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)C1C
InChIKey: QDKJFSUDOMZIPK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.55, ALogP 4.71, HBA 6, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): FC(F)(F)c1nc(NC2CCN(C3CC3)CC2)c2ccccc2n1
InChIKey: FCCLKSVOQPDGCO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 336.36, ALogP 3.69, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIKey: LUPOEXSMBVBUPV-JKSUJKDBSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.45, ALogP 2.64, HBA 5, HBD 2, PSA 65.95, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)c(N)c2cc1F
InChIKey: HPKDXUMDAFPRKD-UWTIGNOOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.58, ALogP 3.94, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(C)ccn5)CC4)cc3n2)cc1Cl
InChIKey: ISUNRZJONUHDPY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 463.97, ALogP 4.7, HBA 7, HBD 0, PSA 55.13, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)c(C)c3)c2cc1OC
InChIKey: LGCWFJPSZYDDGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 518.51, ALogP 6.17, HBA 6, HBD 1, PSA 86.75, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: PJMRFVQJHKBEOL-OCBLZGDUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 760.94, ALogP 2.72, HBA 8, HBD 6, PSA 212.14, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](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)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](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](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)[C@@H](C)CC)[C@@H](C)CC
InChIKey: QYURRUOYMLPRIT-RKTHYPFQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 3772.31
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(N)ccc23)c1
InChIKey: PNWFBFCIPAKUQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 359.45, ALogP 4.08, HBA 3, HBD 2, PSA 56.97, QED 0.51
Compound (SMILES): O=C(NCCO)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AWXOZEOHMQXOAJ-NQNJJODYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 462.94, ALogP 0.47, HBA 9, HBD 5, PSA 145.42, QED 0.39
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccc(Br)cc2)cc1
InChIKey: GTSRXQTXGVJCAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 408.28, ALogP 2.94, HBA 4, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccccc43)cc2)cc1
InChIKey: JGTCHDMKFMGUFH-ZXPTYKNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 114.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 543.58, ALogP 4.78, HBA 5, HBD 3, PSA 133.96, QED 0.32
Compound (SMILES): COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)s4)cc3)cc2)s1
InChIKey: YAMXBIDROXVUDE-MPPVQRIUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 716.89, ALogP 6.42, HBA 10, HBD 2, PSA 143.06, QED 0.2
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(-c5n[nH]c(=O)o5)ccc4n3CCOC)ccc21
InChIKey: WJXJMRKVJIYTMN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.5, ALogP 4.82, HBA 7, HBD 1, PSA 90.87, QED 0.39
Compound (SMILES): COc1ccc2cc(CN)[nH]c(=O)c2c1
InChIKey: AKIAGRCDXMDUAC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 204.23, ALogP 1, HBA 3, HBD 2, PSA 68.11, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: NEYIWFPBGHUMAE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 401.49, ALogP 5.24, HBA 4, HBD 2, PSA 67.16, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1
InChIKey: VOYFBFFROGTVIT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.94, ALogP 3.92, HBA 5, HBD 3, PSA 127.59, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4ccc(Cl)cc4)c23)C1
InChIKey: WPEPEYKKURKLBQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.93, ALogP 5.38, HBA 6, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIKey: ZGHSCLFUENVUCU-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 36450 nM (pChEMBL 4.440000057220459)
Descriptors: MW 522.53, ALogP 7.57, HBA 5, HBD 0, PSA 52.71, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CDQISQQZINGIKK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.37, ALogP 1.46, HBA 7, HBD 2, PSA 116.97, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: UGMOOKYIOBGASE-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 545.38, ALogP 6.74, HBA 4, HBD 4, PSA 124.18, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(F)cc32)cc1
InChIKey: YMUAAICTDYRNRC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(Br)c3c1[C@@H](C2)N(C)CC3
InChIKey: QCXMWEJEZDJYLD-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C(Sc2cccc[n+]2[O-])c2ccccc2)cc1Cl
InChIKey: QPZBMKQPBBFVMM-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.89, ALogP 4.75, HBA 3, HBD 1, PSA 56.04, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1OC
InChIKey: IORFNASODJLBSD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 460.41, ALogP 3.76, HBA 5, HBD 3, PSA 96.89, QED 0.28
Compound (SMILES): O=C(NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1)C(F)(F)F
InChIKey: HKKOAKSISHTYRR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 539.52, ALogP 5.75, HBA 5, HBD 2, PSA 92.15, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cn1
InChIKey: ZSGLXPHHNBIVAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 320.36, ALogP 1.41, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N2
InChIKey: CDZHAGIKTFAWAO-MDXFADBWSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 4 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 2240.39
Compound (SMILES): O=C(NCc1ccccn1)c1csc2c1CCN(CCc1nc3ccccc3[nH]1)C2
InChIKey: MCHXFVKOUYEMAP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 23970 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.54, ALogP 3.55, HBA 5, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: WLCIIQPUMOJJOF-MHECFPHRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells assessed as activation of basal transcriptional activity by dual-glo luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.59, ALogP 3.55, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): CN1CCC(N(C)C(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: KPBHAJBXPUDHEZ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 491.6, ALogP 4.7, HBA 7, HBD 1, PSA 79.18, QED 0.38
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@H](N(C)C)C4)cc3)sc2n1
InChIKey: GBRUSVZRCFZFCO-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.59, ALogP 3.3, HBA 6, HBD 2, PSA 74.49, QED 0.64
Compound (SMILES): CON(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIKey: JYCVHXOCRFCJNO-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 327.34, ALogP 3.28, HBA 5, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(N(CC2CCCCC2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ZBCASIFBVICMSH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.49, ALogP 4.03, HBA 4, HBD 2, PSA 81.08, QED 0.8
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc(-c2csnn2)cc1
InChIKey: XEMMAJMOHJYMRA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.85, ALogP 4.31, HBA 5, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2O)o1)[C@@H](CC)N(O)C=O
InChIKey: MZINFLMNYYWSDH-YLJYHZDGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 533.58, ALogP 3.38, HBA 8, HBD 5, PSA 178.64, QED 0.07
Compound (SMILES): N#Cc1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: ANEJFQDWFWWWTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 532.44, ALogP 5.62, HBA 4, HBD 2, PSA 90.19, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNC[C@H]4C)cc3)sc2n1
InChIKey: SYJLIZZRDOCPTF-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
InChIKey: MMKFXFHSBXLOBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 420.4, ALogP 3.48, HBA 8, HBD 1, PSA 77.33, QED 0.68
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ccc2c(-c3cccnc3)n[nH]c2c1
InChIKey: NLPZXQSEMRVFPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.37, ALogP 4.12, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCCC3)ccc12
InChIKey: MVVXTUQPDUPVCL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.89, ALogP 5.04, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(Oc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1
InChIKey: TWPBQQCOMOTZRM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.82, ALogP 4.39, HBA 5, HBD 1, PSA 85.36, QED 0.64
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: QQGLOASVKXWIFD-ZABYNIIHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1033.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: RPRLWWPUYGTLCO-GYSZHUNWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 2205.66
Compound (SMILES): COCCN1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)CC1
InChIKey: COFBVZDSYGLJJE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.61, ALogP 2.93, HBA 7, HBD 2, PSA 83.72, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: HVOHLUNNYMNOQY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 468.61, ALogP 4.07, HBA 7, HBD 0, PSA 59.31, QED 0.37
Compound (SMILES): C=C=C[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: MEXPNMGWMKCEES-JCNLHEQBSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 316.4, ALogP 5.56, HBA 2, HBD 0, PSA 30.21, QED 0.46
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: IQCQCLUIJHVBSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 426.99, ALogP 3.2, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): C=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1
InChIKey: ZOHPZUKIGRAWDC-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 336.39, ALogP 4.05, HBA 3, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): COCC(=O)N1CCC(O)(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
InChIKey: UYBMNDPHHCAQGH-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.56, ALogP 4.6, HBA 7, HBD 2, PSA 96.81, QED 0.46
Compound (SMILES): Cc1cnc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccn12
InChIKey: YPLNCUPFAOBMQF-WLWJZTKJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 392.46, ALogP 1.89, HBA 8, HBD 3, PSA 114.49, QED 0.49
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: WKZSQFCCBXZCQS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 899.47, ALogP 8.3, HBA 12, HBD 5, PSA 212.13, QED 0.03
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNC(=O)CCc4c[nH]cn4)ccc23)c1
InChIKey: NKMHNJIYWGQEDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.59, ALogP 5.26, HBA 4, HBD 3, PSA 88.73, QED 0.25
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2cccc(-c3cc(C(=O)O)ccc3Cl)c2)C1=O
InChIKey: VKWPFQRLQDRFKP-MFOYZWKCSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.88, ALogP 4.3, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCN2CCC[C@@H]2C1
InChIKey: ZYGYLUJKKSYBDA-GFCCVEGCSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.44, ALogP 1.09, HBA 7, HBD 1, PSA 87.12, QED 0.73