lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: IPCYYFODUCPXQA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.43, ALogP 2.26, HBA 4, HBD 2, PSA 87.51, QED 0.48
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: NNPNVIGKWJGYOB-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 403.29, ALogP 4.57, HBA 5, HBD 0, PSA 44, QED 0.5
Compound (SMILES): CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C
InChIKey: QDXUCYIIPNWJRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 455.97, ALogP 4.19, HBA 6, HBD 1, PSA 72.69, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C1=O
InChIKey: TVFIFFUSHZDTKT-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days by crystal violet staining based spectrophotometry
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.4, ALogP 2.69, HBA 9, HBD 1, PSA 128.67, QED 0.28
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccc(F)cn12
InChIKey: LRAPRUKUYXVHBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.53, ALogP 3.45, HBA 7, HBD 0, PSA 45.78, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(-c3cccnc3)nc12
InChIKey: UWPVFJXXWKDQLT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.39, ALogP 3.4, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1ccc(OC)cc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: TWKRUPMODSFFPO-VTIYRKAUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 637.83, ALogP 7.03, HBA 7, HBD 2, PSA 109.44, QED 0.13
Compound (SMILES): Clc1ccc(OC[C@H]2NC[C@@H]3C[C@@H]32)cn1
InChIKey: XBSNMYAFJJSQQL-UJNFCWOMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 224.69, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: XVTKTTHBRPTSIE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 509.49, ALogP 4.4, HBA 6, HBD 3, PSA 123.13, QED 0.3
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3cc(O)c(CC=C(C)C)cc3[C@@H]1CO2
InChIKey: WIEKYGJSRGBBTQ-AFMDSPMNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.52, ALogP 5.73, HBA 5, HBD 2, PSA 68.15, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)c2ccc(O)c(O)c2o1
InChIKey: CFXQYAICOYLJJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 9454 nM (pChEMBL 5.019999980926514)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(CNC(=O)CCCN5CCN(CCCC(=O)NCc6nc7ccc(-c8nc9ccc(C(=O)NCCCN(C)C)cc9[nH]8)cc7[nH]6)CC5)[nH]c4c3)[nH]c2c1
InChIKey: IZQBATMKPAGXLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli Rosetta assessed as reduction in 3' end processing activity using [32P]-labelled U5B/U5A DNA as substrate measured after 2 hrs by polyacrylamide gel electrophoresis method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1005.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN2CCO[C@@H](C)C2)cc1
InChIKey: PWNHPZBGDMTBOC-WDDWZANVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 547.72, ALogP 2.15, HBA 7, HBD 2, PSA 108.41, QED 0.4
Compound (SMILES): O=C(O)C1CCN(c2ccc(C(F)(F)F)c(Cl)c2)C1
InChIKey: LODMNVLKBZJZFP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 293.67, ALogP 3.27, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): C[C@H]1CN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CCN1
InChIKey: MTGOMOFZGZTNJN-FXIRQEPWSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 69.16 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.58, ALogP 3.22, HBA 8, HBD 4, PSA 101.99, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1)NO
InChIKey: GCEWHJRVRJHDKE-OVCLIPMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.03, ALogP 4.46, HBA 5, HBD 3, PSA 98.74, QED 0.18
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CNC2)C1
InChIKey: RIXOHZNIAOVPOH-OCRUZJPSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.43, ALogP 3.21, HBA 2, HBD 2, PSA 24.06, QED 0.87
Compound (SMILES): COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)ccc1O
InChIKey: LDGAJCNFKHLQPY-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.3, ALogP 1.6, HBA 5, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): NC(=O)c1cc(Br)cc2[nH]c(-c3ccncc3)nc12
InChIKey: MFMOSBDEOQIGBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.15, ALogP 2.49, HBA 3, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): CCN(C)c1nc(N(C)C2CCN(C)CC2)nc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc12
InChIKey: FKMXYCIDOKESEP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 500.67, ALogP 2.77, HBA 9, HBD 1, PSA 99.49, QED 0.53
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c2n1
InChIKey: QKAXNCJSCUTXKM-YMOCPUBESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.5, ALogP -2.28, HBA 14, HBD 7, PSA 227.56, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4cc(O)c(-c5ccccn5)c(O)c4)nc3)cc1)CC2
InChIKey: DJLPXIBLGXRMRA-XYOKQWHBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 644.73, ALogP 6.62, HBA 9, HBD 3, PSA 126.27, QED 0.14
Compound (SMILES): OC1Cc2cc(Cl)ccc2C(=C2CCNCC2)c2ncccc21
InChIKey: LWCSUGDLKORNAJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.83, ALogP 3.51, HBA 3, HBD 2, PSA 45.15, QED 0.78
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc(F)ccc12
InChIKey: AELRJPYEKUZAOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 523.61, ALogP 2.54, HBA 8, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H]2C[C@H]2CO)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: HUPUDWCNXONDFP-PIKADFDJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.43, ALogP 2.02, HBA 4, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): COC(C)(C)c1cc(-c2cc(N3CCC(N4CC(=O)Nc5ccccc5C4)CC3)ncc2N(C)c2cc(C)nc(C)c2)ccn1
InChIKey: KHYFGYPWDCLESN-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1 by cAMP assay
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 605.79, ALogP 6.23, HBA 8, HBD 1, PSA 86.72, QED 0.27
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSC3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LIZZMLHRMQLYCK-YRXXNKGASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 1787.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: LUZSECQRUULDOO-JRPKBSMFSA-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 expressed in human HL2/3 cells to CD4/CCR5 receptor expressed TZM-bl cells after 6 hrs by luciferase assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 5534.48
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCN(C)C(=O)C3)c2c1Cl
InChIKey: MNXXHPTXSUFTFO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 370.89, ALogP 2.05, HBA 6, HBD 0, PSA 66.4, QED 0.61
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3)n2)CC1
InChIKey: RMMLINKWFXVLPJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 505.63, ALogP 5.14, HBA 10, HBD 1, PSA 106.02, QED 0.37
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIKey: NIUMYXYWSPDBFW-FQEVSTJZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 222.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 534.56, ALogP 6.68, HBA 5, HBD 1, PSA 68.29, QED 0.29
Compound (SMILES): COc1nn(CC2CC2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: LQXQJYORBQEGAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 381.44, ALogP 2.79, HBA 8, HBD 1, PSA 99.75, QED 0.68
Compound (SMILES): CCc1cccc(C)c1NS(=O)(=O)c1cnccc1C(=O)N1CCCC1
InChIKey: YSBOGUDMGHWHLY-UHFFFAOYSA-N
Target: TAR DNA-binding protein 43 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13148
Assay: Inhibition of TDP-43 (unknown origin) binding to RNA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 373.48, ALogP 2.99, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): c1ccc2cc(-c3nnc(N4CCNCC4)cc3-c3ccncc3)ccc2c1
InChIKey: QUHUYHMRDJMTMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.46, ALogP 3.77, HBA 5, HBD 1, PSA 53.94, QED 0.6
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccc(F)cc34)n2)c(OC)cc1F
InChIKey: QOLPXWZZCOBIHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.5, ALogP 4.86, HBA 7, HBD 3, PSA 101.3, QED 0.32
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: APLWPFYUEIDGFU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 5703 nM (pChEMBL 5.239999771118164)
Descriptors: MW 513.61, ALogP 2.22, HBA 10, HBD 3, PSA 170.33, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)c3ccccc23)cc1
InChIKey: XTZHHZTZEHWJCZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: VWXSJQBCFCSEGI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.37, ALogP 5.81, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): C#CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C
InChIKey: FPBZZKOCFOBAFL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.96, ALogP 3.81, HBA 6, HBD 1, PSA 72.69, QED 0.58
Compound (SMILES): CCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C(C)C
InChIKey: SGHOOODXVAHCRQ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: SDZJBPNDMVKIRN-GOSISDBHSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of full-length C-terminal His6 tagged TVMV-pFBgate fused human DGKalpha expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 543.46, ALogP 5.28, HBA 7, HBD 0, PSA 88.95, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)n1
InChIKey: RQMVMSIAPOLUTD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.87, ALogP 5.03, HBA 7, HBD 2, PSA 116.16, QED 0.45
Compound (SMILES): OC1COCCC1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: YTLYRBAXRSFIBF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.37, ALogP 1.81, HBA 5, HBD 2, PSA 57.62, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: CQLFVSBKDJNKFH-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 955.08, ALogP 8.63, HBA 11, HBD 2, PSA 160.55, QED 0.05
Compound (SMILES): CCN(CC)CCNc1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(C(C)C)cc1)CC3
InChIKey: SUPBKGUCTOYDLR-OQKWZONESA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.6, ALogP 5.22, HBA 5, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CN1CCc2ccc(Nc3ccc(Nc4ncc5c(n4)N(C)c4ccccc4C(=O)N5)cc3)cc2C1
InChIKey: CHHKMAGLHSHVAM-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.57, ALogP 5.29, HBA 7, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(B(O)O)c3)ncc2C(F)(F)F)c1
InChIKey: UHUYFDGOLGHSIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 443.19
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccccc3[nH]2)c1
InChIKey: YMDIQRNZNMKLCU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 410.52, ALogP 4.48, HBA 5, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(F)cc3)c3ncccc23)C1
InChIKey: OUQPEHGBQGSDPM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.56, ALogP 4.92, HBA 4, HBD 1, PSA 75.43, QED 0.57
Compound (SMILES): COc1cccc(O[P@](=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](Cl)(Br)[C@@H]2O)c1
InChIKey: KWCJLMUHCBQTDH-YUHGPPKISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 640.81, ALogP 2.27, HBA 11, HBD 3, PSA 167.41, QED 0.19
Compound (SMILES): CC(C)C1=CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1=O
InChIKey: ALNCCRQWKSHBLG-LNKGRISISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (86 to 413 residues) expressed in Escherichia coli BL21 (DE3) cells using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.44, ALogP 4.39, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): COc1ccc([C@H](O)[C@H](N)C(=O)O)cc1OC
InChIKey: ZKPVWZDNDNCTBB-UWVGGRQHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 241.24, ALogP 0.15, HBA 5, HBD 3, PSA 102.01, QED 0.68
Compound (SMILES): Oc1ccccc1-c1nnc(-c2ccc3[nH]ccc3c2)s1
InChIKey: ZTVBWSPEFGQAFB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.35, ALogP 4.06, HBA 4, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(Nc3ncnc4ccc(F)cc34)(C1)C2
InChIKey: NVCIIOMQDWKSEQ-ZOEHTXHGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.43, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nnc1-c1ccncc1
InChIKey: AOLFDXIDGVQXLJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 403.85, ALogP 2.96, HBA 7, HBD 2, PSA 110, QED 0.61
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(-c3ccccc3)cc2)CC1
InChIKey: JUUPOXCCHOFKNI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 4858 nM (pChEMBL 5.309999942779541)
Descriptors: MW 575.61, ALogP 7.63, HBA 3, HBD 1, PSA 52.65, QED 0.24
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@@H]3C[C@@H]4C[C@H]3C[C@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-WRWGMCAJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12
InChIKey: DXXLKXHWTDGCBH-MOPGFXCFSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 565.57, ALogP 4.63, HBA 8, HBD 0, PSA 84.22, QED 0.39
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1
InChIKey: JYMJYRHKWPSAIK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 372.38, ALogP 4.7, HBA 4, HBD 2, PSA 100.92, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@@](O)(CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(CC1CC1)C(C)=O)C2
InChIKey: NYTJHLBKOKQCGA-GOKMZPJJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 506.6, ALogP 3.38, HBA 6, HBD 1, PSA 92.45, QED 0.58
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1Cl
InChIKey: IXKGXEDSANQQCW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.81, ALogP 2.82, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): COc1ncc(-c2ccc3ncn(CC(N)C(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: GUOMAXVHIJIQMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 546.97, ALogP 1.87, HBA 9, HBD 3, PSA 172.29, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCO[C@@H](C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WHADOAGYFAXJSS-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 93.86 nM (pChEMBL 7.03000020980835)
Descriptors: MW 585.69, ALogP 3.16, HBA 6, HBD 2, PSA 99.18, QED 0.4
Compound (SMILES): Cc1cc(=O)[nH]c2nn(C)c(C)c12
InChIKey: RFSFPDSKERYIMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 177.21, ALogP 0.88, HBA 3, HBD 1, PSA 50.68, QED 0.65
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3cnc4ccccc4c3)nc2c1
InChIKey: GCSMPRTWRFYOPQ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Oc5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: FRUASAKWCGALLP-HXUWFJFHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.56, ALogP 4.4, HBA 8, HBD 1, PSA 90.22, QED 0.43
Compound (SMILES): CCC(O)CCCCCC(OCc1ccncc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UWZZKMVTGZAULT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.59, ALogP 6.6, HBA 4, HBD 2, PSA 71.03, QED 0.24
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KUHHYYWBAILFNI-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 653.48, ALogP 4.33, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): O=C(O)c1ccc(O[C@H]2CC[C@H](N3C(=O)C(=O)N(C4CCCCCC4)C3=O)CC2)cc1
InChIKey: YCNULWYEDPGPFZ-UAPYVXQJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 428.49, ALogP 3.59, HBA 5, HBD 1, PSA 104.22, QED 0.44
Compound (SMILES): CCc1cn(CCOc2ccccc2)c(-c2cc3sccc3n2C)n1
InChIKey: OABHGVRMKPSCJN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.48, ALogP 4.74, HBA 5, HBD 0, PSA 31.98, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS
InChIKey: PLCPMRZCONSMPP-OALUTQOASA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB using aminobenzoyl-Ala-Gly-Leu-Ala-p-nitro-benzyl-amide as fluorogenic substrate by fluorimetric assay
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 440.53, ALogP 1.04, HBA 5, HBD 6, PSA 137.31, QED 0.28
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cnc(-n2cccc2CN(C)C)c(C)c1)c1ccccc1
InChIKey: MEERTWJJEQVWIN-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.59, ALogP 4.96, HBA 7, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)nc1)c1ccccc1
InChIKey: POUKDKKYCKGLSE-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 493.57, ALogP 4.65, HBA 7, HBD 2, PSA 88.49, QED 0.29
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2ccccc12
InChIKey: DOTJHNTZZNGLNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 505.62, ALogP 2.4, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2nnc(-c3ccccc3F)o2)C1
InChIKey: JMODMXNTOJTCLH-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 455.49, ALogP 3.42, HBA 8, HBD 1, PSA 114.36, QED 0.35
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C(c2ccccc2Br)C1
InChIKey: XOPSFRSCGXGEPQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 348.24, ALogP 3.48, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(S(C)(=O)=O)c1
InChIKey: QYOUKJDSCXNYGO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 43.12 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.5, ALogP 2.72, HBA 9, HBD 2, PSA 131.61, QED 0.55
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cc(F)cc(Cl)c3)(C1)C2
InChIKey: WBZSBFRSSQMSOS-BQXHSLBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 404.84, ALogP 4.55, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cn1c(=O)sn(-c2cccc3ccccc23)c1=O
InChIKey: KRANLBCLPYGQGW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.3, ALogP 1.75, HBA 5, HBD 0, PSA 44, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCOc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DRXBMBYPRPDFFW-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 607.15, ALogP 6.91, HBA 6, HBD 1, PSA 64.05, QED 0.22
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: TXQTVHLHNXMKAX-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.57, ALogP 3.8, HBA 5, HBD 2, PSA 118.71, QED 0.45
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BKIVSJZNZNFDNY-GGAORHGYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 479.43, ALogP 5.81, HBA 2, HBD 1, PSA 56.41, QED 0.29
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)c1=O
InChIKey: LOAKYLZGEHLEMW-YTQLCDCXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 707.62, ALogP 4.37, HBA 14, HBD 0, PSA 130.48, QED 0.19
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: BSNBARNQHMJQEX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)C1CCc2ccsc2CC1
InChIKey: CVAIAAUHFMEJNA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 285.46, ALogP 4.52, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1)C(C)C)C(=O)C(N)=O
InChIKey: WNWIOVLJZSTYAN-TZFKZXSBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu-calpain in porcine erythrocyte using Suc-Leu-Tyr-AMC as substrate by microtiter plate assay based Dixon plot analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.63, ALogP 2.75, HBA 5, HBD 3, PSA 135.43, QED 0.3
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCNS(C)(=O)=O)C4)C3)cnc12
InChIKey: UBQUARZVFOTNKI-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 566.56, ALogP 3.75, HBA 8, HBD 1, PSA 96.25, QED 0.44
Compound (SMILES): [Br-].c1ccc(CS/C(=N/CC[N+]2(Cc3ccccc3)CCN(c3ncccn3)CC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RVOFGQQIGOGECR-RSXIIPLBSA-M
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay
Measurement: EC50 = 4966 nM (pChEMBL 5.300000190734863)
Descriptors: MW 566.84, ALogP 6.86, HBA 5, HBD 0, PSA 41.38, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: CNNVQJJHHRQWSW-HPMAGDRPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 849.09, ALogP -1.17, HBA 10, HBD 11, PSA 339.91, QED 0.03
Compound (SMILES): O=C(Cc1ccc(O[N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: LDGOGNWRWXTDHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.42, ALogP 2.58, HBA 5, HBD 1, PSA 84.71, QED 0.6
Compound (SMILES): Cl.Clc1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: USSWRHGXQIARLZ-VHAYCGLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 224.69, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)(F)F)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: HSIMPIIZQSDVFI-ZDHLQQKNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 642.04, ALogP 5.84, HBA 9, HBD 4, PSA 151.74, QED 0.16
Compound (SMILES): C[C@H](O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: GVCYHQGCEQPNRF-OTWHNJEPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): Cc1c(-c2cc(C3CC3)c3nn(C4CCNCC4)cc3c2)ccc(=O)n1C
InChIKey: DRDDROIKBDUSSP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 1, PSA 51.85, QED 0.78