lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(-c3ccccc3)cc2)CO1.[I-]
InChIKey: HLUWWAVNYXZULY-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: QHVPNAQOEJLQDJ-LQOPGZECSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 480.47, ALogP 2.97, HBA 9, HBD 0, PSA 109.6, QED 0.28
Compound (SMILES): c1cn2cc(-c3cnc4cn[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: XXLRCHPWLCLYSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(OC)c1O
InChIKey: YIVCBJPEYMTDRH-GKVQRAMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 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 by FRET based assay
Measurement: IC50 = 13.95 nM (pChEMBL 7.860000133514404)
Descriptors: MW 626.65, ALogP 3.2, HBA 8, HBD 4, PSA 145.63, QED 0.23
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NP(=O)(O)c1ccccc1
InChIKey: KRJFNHMNCYWXNE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.36, ALogP 3.3, HBA 2, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(C)=O
InChIKey: DZXAUWNEDZVVNU-VDESFZGPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 1.77, HBA 7, HBD 0, PSA 66.46, QED 0.59
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIKey: UKRLYOTZOLDCAS-KCLUMXDGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.52, ALogP 3.39, HBA 7, HBD 1, PSA 90.45, QED 0.62
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc([S+]([O-])c3ccccc3)cc2)CO1.[I-]
InChIKey: YJGOGSWBQJNPNQ-RUXQPZOXSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): O=C(c1cc(F)ccc1-c1ncccn1)N1CCCO[C@H]1Cn1ccc(-c2ccc(F)cn2)n1
InChIKey: YZRHBGIKWQSFJJ-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 462.46, ALogP 3.57, HBA 7, HBD 0, PSA 86.03, QED 0.45
Compound (SMILES): CCP(=O)(CC)c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: HNWSYLDEOJLWRQ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.44, ALogP 3.27, HBA 6, HBD 1, PSA 84, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3F)C(C)C2)c(F)c1
InChIKey: RHJGRQUCAGHHCK-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.41, ALogP 2.97, HBA 4, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1cc2c(s1)CCCC2
InChIKey: UBTPJBCVBRJVPL-VCHYOVAHSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3 zeta (unknown origin) by SPR analysis
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.28, ALogP 4.15, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1c[nH]c3ncccc13)C2
InChIKey: OJUSEBZBIWOBIL-KPKJPENVSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant Haspin (470 to 798 residues) expressed in bacteria using Histone H3 and ARTKQTARKSTGGKAPRKQLA as substrate in presence of ATP incubated for 50 mins by ADP-GloTM assay
Measurement: IC50 = 3305 nM (pChEMBL 5.480000019073486)
Descriptors: MW 320.35, ALogP 3.4, HBA 4, HBD 1, PSA 64.21, QED 0.75
Compound (SMILES): NC(=S)N/N=C/c1ccc2ccc3cccc4ccc1c2c34
InChIKey: LWAYWNMXLKHYLA-KEBDBYFISA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 48380 nM (pChEMBL 4.320000171661377)
Descriptors: MW 303.39, ALogP 3.75, HBA 2, HBD 2, PSA 50.41, QED 0.26
Compound (SMILES): Cc1noc(-c2ccc(OCCN3CC[C@@H](C(C(N)=O)(c4ccccc4)c4ccccc4)C3)cc2)n1
InChIKey: FLWHTSWTIAIEHT-RUZDIDTESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 receptor expressed in CHOK1 cell membranes incubated for 2 hrs by radiolabeled ligand binding assay
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 482.58, ALogP 4.22, HBA 6, HBD 1, PSA 94.48, QED 0.38
Compound (SMILES): O=C(/C=C/Cn1ccnc1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: QNTIYLZUSHSUDA-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 571.01, ALogP 5.92, HBA 8, HBD 1, PSA 94.4, QED 0.23
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: JGDNHJUPUALXCY-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 558.03, ALogP 5.28, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)o2)C1
InChIKey: HCEDLZCUHOEHNH-FQEVSTJZSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 454.5, ALogP 4.02, HBA 7, HBD 1, PSA 101.47, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: YFSWWZMEEOUTPO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 284.29, ALogP 2.36, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1Br
InChIKey: URJLFYODTFMNDE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.33, ALogP 4.42, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): CCN(C)c1nc(N(C)C2CCN(C)CC2)nc2ccsc12
InChIKey: HLRKZZQAWIENIA-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.48, ALogP 2.68, HBA 6, HBD 0, PSA 35.5, QED 0.87
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](CF)O2
InChIKey: SZVQXAYVVMWQTJ-CVEARBPZSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.37, ALogP 2.27, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): c1ccc2c(NCCCN3CCOCC3)cc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: YWDYJVYTAREDEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.47, ALogP 3.76, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C(F)F)nc32)CC1
InChIKey: CIGFXIOOVYMTSM-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.9, ALogP 5.83, HBA 3, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(CCCC(=O)O)cc1
InChIKey: PNNWIXAODVYPFH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 379.46, ALogP 5.45, HBA 4, HBD 1, PSA 72.56, QED 0.53
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCc3cccc4ccccc34)cc2)n[nH]1
InChIKey: ROJOICSJMHEIID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 517.56, ALogP 7.16, HBA 4, HBD 2, PSA 80.14, QED 0.22
Compound (SMILES): COc1ccc(-c2c(C)sc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc23)cc1OC
InChIKey: HCIGDXILZJPYQS-MRXNPFEDSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.54, ALogP 3.71, HBA 7, HBD 1, PSA 76.58, QED 0.67
Compound (SMILES): Fc1cccc(F)c1-c1cc(N[C@H]2CCCCNC2)c2ccncc2c1
InChIKey: WYWSNLKVCLGORI-INIZCTEOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.42, ALogP 4.73, HBA 3, HBD 2, PSA 36.95, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCOCC2)cc1
InChIKey: YOCXDMADYDMZTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.27, ALogP 3.26, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): C#CC(=O)N[C@@H]1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: USYTYMRGMZIHGC-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 324.38, ALogP 1.21, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccc(N)nc4)cc3c2=O)c1
InChIKey: CZPUMSUFEFILLS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.16, HBA 7, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: AUMJVYMEYBPHLI-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 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 355.44, ALogP 5.19, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): CN(c1cc(Nc2ccccn2)ncn1)C1CCCCC1
InChIKey: BUUMNSVMMFPMET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 3.38, HBA 5, HBD 1, PSA 53.94, QED 0.93
Compound (SMILES): CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@@H](C)C(=O)O)ccc21
InChIKey: JUBFIKLKLFGJNP-DJUQAAIZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) by SPR assay
Measurement: Kd = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 538.69, ALogP 6.04, HBA 5, HBD 1, PSA 88.32, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RMXGVBLLVXGOPT-ZZHNDXRJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase His-tagged p51 heterodimerization with HIV-1 reverse transcriptase p66 incubated for 16 hrs by ELISA
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 692.77, ALogP -4.12, HBA 12, HBD 10, PSA 332.3, QED 0.1
Compound (SMILES): Cc1cc(S(C)(=O)=O)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: SWCCZMSRUZEMAW-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 566.65, ALogP 4.12, HBA 6, HBD 2, PSA 104.27, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccc(O)nc3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: AJPSUUQLCPYVOL-SAABIXHNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.56, ALogP 4.11, HBA 8, HBD 2, PSA 100.47, QED 0.52
Compound (SMILES): COc1cc(Cn2cnc3sc(-c4ccnc5[nH]ccc45)cc3c2=O)cc(OC)c1
InChIKey: LNOMUGHAHOAATL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 418.48, ALogP 4.07, HBA 7, HBD 1, PSA 82.03, QED 0.47
Compound (SMILES): O=C(C[C@H]1CC[C@@H](C(=O)O)CC1)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
InChIKey: PMDBHVLDYVKHEL-CALCHBBNSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.52, ALogP 4.53, HBA 4, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JQORWGARJVSRBA-QOTTZFGFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(C[Se]c4ccc(NC(=S)Nc5cccc(S(N)(=O)=O)c5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QANMYUWSZBHSHY-YTFSRNRJSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 691.65
Compound (SMILES): CN[C@H]1CCN(c2nc(N(C)CCC#N)c3sccc3n2)C[C@@H]1F
InChIKey: HMVNYEPSKJGOHX-RYUDHWBXSA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.45, ALogP 2.18, HBA 7, HBD 1, PSA 68.08, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3cc(-c4ccccn4)cc(C)c3Oc3ccccn3)cc1)CC2
InChIKey: HLHAUNHFLVLUCN-NTCAYCPXSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 626.76, ALogP 7.51, HBA 7, HBD 1, PSA 85.81, QED 0.15
Compound (SMILES): CC(=O)N1CCN(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIKey: OJUCGPLOGDSVSR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.89, ALogP 3.3, HBA 4, HBD 0, PSA 56.75, QED 0.78
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSCCCC(=O)NCCC(=O)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSCCC(=O)N3CN4CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC1CCc3ccccc31)C(=O)NC(CCCCNC(=N)N)C(=O)N[C@H](C(N)=O)CSCCC4=O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2
InChIKey: CNODADSJUWXPDZ-AHXNYXSWSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 3992.16
Compound (SMILES): Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)c(F)c(=O)n(C3CC3)c12
InChIKey: LZLLPIGCIXMSRM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of recombinant full-length C-terminal His6-tagged Escherichia coli DNA gyrase AB supercoiling activity using relaxed DNA as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by size exclusion HPLC analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.41, ALogP 1.92, HBA 5, HBD 2, PSA 77.28, QED 0.88
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1CCc2cc(Cl)ccc2C1=O
InChIKey: BUNDOAKWBRUIBU-GOSISDBHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.88, ALogP 3.84, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COc1cc(C2CC(=O)Oc3cc(O)ccc32)ccc1O
InChIKey: KIMRZPTWCZEUBK-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CCOP(=O)(CC)c1ccc2nc(-c3ccc4ccccc4c3)oc2c1
InChIKey: NMMMEXDIWFMKQS-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 365.37, ALogP 5.61, HBA 4, HBD 0, PSA 52.33, QED 0.43
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2ccc(F)cc2Cl)C1
InChIKey: TZZHMMPVRFEYGK-UHFFFAOYSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 303.81, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(NO)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O
InChIKey: WNQVGQLBNIPINC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 326.31, ALogP 1.58, HBA 6, HBD 4, PSA 111.79, QED 0.43
Compound (SMILES): CN(Cc1ccc2cn[nH]c2c1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
InChIKey: NXXVJKXSPBXVLO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 3.07, HBA 6, HBD 3, PSA 129.47, QED 0.38
Compound (SMILES): CCC(C)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)CC)c(OC)c2)cc1OC
InChIKey: FJCXPOODWGJZPU-NQCFXFOASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: Ki = 20710 nM (pChEMBL 4.679999828338623)
Descriptors: MW 480.6, ALogP 6.8, HBA 6, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): CN1[C@H](COc2cccnc2Cl)C[C@H]2C[C@H]21.Cl
InChIKey: GMHGRNMQGXDJIJ-OAINAWNSSA-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 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 238.72, ALogP 2.21, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(O)c(O)c1
InChIKey: JKIZYCRMWDQPLQ-LFIBNONCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 3.64, HBA 7, HBD 3, PSA 90.62, QED 0.49
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: UTZQQYRSTGZNIH-STQMWFEESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cnccn1)NO
InChIKey: GWYMZVRJLSJBSB-CVEARBPZSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 415.49, ALogP 1.89, HBA 6, HBD 3, PSA 124.52, QED 0.46
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: PGWAPIWPKIYLCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 872.19, ALogP 10.98, HBA 5, HBD 2, PSA 88, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)NCCc1c[nH]c2c1C(=O)C(c1ccccc1F)=CC2=O
InChIKey: NPNRFEYKOPFOKY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.41, ALogP 3.68, HBA 4, HBD 2, PSA 88.26, QED 0.84
Compound (SMILES): O=C1CC(S)C(=O)N1c1ccccc1
InChIKey: ZFOLUQMNQLXANJ-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 207.25, ALogP 1.25, HBA 3, HBD 1, PSA 37.38, QED 0.56
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC4CC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: AAOBROJGIYHFTK-OAHLLOKOSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 586.04, ALogP 3.98, HBA 8, HBD 2, PSA 132.28, QED 0.3
Compound (SMILES): CC1(C)C=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(NCCNC3CCOCC3)cc2)C1=O
InChIKey: PACPJGSDRYHSIG-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 512.7, ALogP 6.41, HBA 5, HBD 2, PSA 77.39, QED 0.42
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)n1cc(COc2nc(Cl)nc(N3CCOCC3)n2)nn1
InChIKey: BZRFQAQPAKAOKR-INIZCTEOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.89, ALogP 1.49, HBA 11, HBD 0, PSA 117.38, QED 0.46
Compound (SMILES): Cl.Clc1ccc(OCC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: SILFJKRCCOAXAR-WLJLSFLXSA-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 = 327.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1c(F)cccc1F)S(=O)(=O)c1c(F)cccc1F
InChIKey: KCPIMILHXIWHRB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia Coli BL21(DE3)pLysS cells centrifuged for 2 mins followed by 30 mins incubation under shaking condition by fluorescence polarization assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 604.56, ALogP 2.79, HBA 6, HBD 2, PSA 149.36, QED 0.3
Compound (SMILES): Nc1ccc(-c2cncc3ccc(OCC4CCNCC4)cc23)cc1
InChIKey: MPFRZKMXVWHOOB-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 333.43, ALogP 3.86, HBA 4, HBD 2, PSA 60.17, QED 0.71
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(C(F)(F)F)c1)nn2[C@H]1C[C@H](O)C1
InChIKey: DUBIONQSCUTLDM-MGCOHNPYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 365.32, ALogP 2.92, HBA 7, HBD 2, PSA 99.08, QED 0.74
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: AHQGCHYMHIURGD-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.88, ALogP 4.81, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1)C(=O)NCCc1ccccc1
InChIKey: DRGBHJHCUGCVRV-VAWYXSNFSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.34, ALogP 2.63, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: GQUJUYRCDKOOAM-NYYWCZLTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 3.29, HBA 3, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): O=C1NCc2c1cc(-c1ccc(F)cc1)c1ccccc21
InChIKey: GLZRHVBBKMSQBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 277.3, ALogP 3.89, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc([S+]([O-])c3ccccc3)cc2)CO1.[I-]
InChIKey: YJGOGSWBQJNPNQ-IPELXWQKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(C(=O)Nc3ccccc3)[nH]2)cc1
InChIKey: FLPZIBNCUDKVHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 23360 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.44, ALogP 5.19, HBA 2, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3oc(-c4cccc(-c5ccc6c(c5)OCCO6)c4C)cc(=O)c3c2)CC1
InChIKey: QDKKQMLTLLAKLV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.59, ALogP 4.87, HBA 6, HBD 0, PSA 72.22, QED 0.39
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3cc[nH]c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OBYOBQZFZXGFMP-QYVSTXNMSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-Terminal GST tagged human GSK3A expressed in baculovirus expression system after 1 hr by Z'-LYTE assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.33, ALogP -1.49, HBA 10, HBD 5, PSA 181.37, QED 0.34
Compound (SMILES): CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: PUDBATRZMXMRDD-FDAWAROLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.65, ALogP 5.03, HBA 7, HBD 2, PSA 82.75, QED 0.26
Compound (SMILES): COc1ccccc1CCNC(=O)N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: BXOQPDIPQMXQDO-URLMMPGGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 789.57, ALogP 3.74, HBA 8, HBD 5, PSA 162.15, QED 0.15
Compound (SMILES): Cc1cc(OCCC[n+]2c(C)cc(/C=C/c3cc4c5c(c3)CCCN5CCC4)cc2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1.O=C([O-])C(F)(F)F
InChIKey: WLGCTSWLKCEWHS-UHFFFAOYSA-M
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 601.79, ALogP 8.23, HBA 3, HBD 1, PSA 45.03, QED 0.14
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CN1c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(C)(C)C(=O)C1(C)C
InChIKey: GPNKQDHRDIXHDC-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.45, ALogP 5.42, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2F)N1
InChIKey: MYOATOUAJTXGDJ-SJORKVTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.35, ALogP 2.82, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: AQJWYWBMOAQEKI-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 429.53, ALogP 3.61, HBA 7, HBD 2, PSA 76.63, QED 0.66
Compound (SMILES): CC(=O)NCC(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: ZZFQCUHLPQCXPP-HJJDGDTKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 71.84 nM (pChEMBL 7.139999866485596)
Descriptors: MW 550.6, ALogP 0.98, HBA 6, HBD 3, PSA 137.21, QED 0.33
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)CC2(CC3)NC(=O)NC2=O)N=C(c2ccccc2)c2ccccc21
InChIKey: XEPMDWDQKPFENZ-CTLOQAHHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 522.57, ALogP 2.72, HBA 5, HBD 4, PSA 132, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(Cn4c(=O)oc5ccc(S(N)(=O)=O)cc54)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IBCAKDPOFFOBNG-USXIJHARSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.5, ALogP -1.44, HBA 13, HBD 3, PSA 210.33, QED 0.27
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: CXZBDSIUXOWCFP-UNTBIKODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 376.29, ALogP 3.7, HBA 2, HBD 3, PSA 70.91, QED 0.61
Compound (SMILES): CN1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: OUMSYZVQKXYKRZ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.24, ALogP 3.62, HBA 2, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCN(S(=O)(=O)C4CC4)CC3)c12
InChIKey: DGCKJUCCYLHLFT-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 549.65, ALogP 2.49, HBA 9, HBD 1, PSA 122.97, QED 0.48
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C6CC6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: DYLNZCQLFDGTOE-PKOSUJMRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 568.8, ALogP 7.36, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN2CCOCC2)CC1
InChIKey: HUPXYDFGNSYKIL-XUTJKUGGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 586.56, ALogP 6.14, HBA 7, HBD 3, PSA 99.61, QED 0.26
Compound (SMILES): NC1(CNC(=O)C[C@@H](NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)nc2)c2ccccc2)C2CC3CC(C2)CC1C3
InChIKey: ZHYURJLGEWNOMP-RINPEWHJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Binding affinity to 6x-His tagged mouse recombinant p38alpha expressed in Escherichia coli Rosetta 2 (Novagen) cells by ITC analysis
Measurement: Kd = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 565.7, ALogP 2.41, HBA 7, HBD 3, PSA 151.56, QED 0.4
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(F)cc1
InChIKey: AZFYVQQTOHAUGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.59, ALogP 4.59, HBA 9, HBD 2, PSA 113.94, QED 0.19
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1OC
InChIKey: WPHIVILTAYTAFE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P32750
Assay: Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 467.59, ALogP 4.94, HBA 7, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O
InChIKey: PDDUELOQNUROMF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 568.44, ALogP 6.57, HBA 4, HBD 0, PSA 51.54, QED 0.24
Compound (SMILES): O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccccc1
InChIKey: AJTUZZVTTUKHQK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.42, ALogP 4.22, HBA 7, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: ZPWOSQULANINNR-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 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 555.63, ALogP 4.11, HBA 7, HBD 1, PSA 127.28, QED 0.31
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](NC3COC3)CC2)c2ccccc12
InChIKey: FVOOFKSRIWDJSW-HMXCVIKNSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 522.72, ALogP 4.71, HBA 6, HBD 3, PSA 88.15, QED 0.37