lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3Br)cc2c1
InChIKey: XBKWJIUFMIORKP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.33, ALogP 3.93, HBA 3, HBD 3, PSA 85.43, QED 0.56
Compound (SMILES): CC(Oc1cc(-c2c[nH]c3ccccc23)cnc1N)c1cc(F)ccc1Cl
InChIKey: VBAASHAALWBZGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 381.84, ALogP 5.74, HBA 3, HBD 2, PSA 63.93, QED 0.47
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(F)cccc3F)CC4)ccc21
InChIKey: INBSRKBKSGIXCC-NRFANRHFSA-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 504.54, ALogP 4.84, HBA 5, HBD 1, PSA 88.32, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(S(N)(=O)=O)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: VAXPHJVZYNJVMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.34, ALogP -1.31, HBA 9, HBD 1, PSA 142.83, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: ACBPWSNWSZTILP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.42, ALogP 1.07, HBA 4, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): O=C(O)c1cccc2c1OB(O)[C@@H](Sc1nncs1)C2
InChIKey: SDYHQCDQJPLOQK-QMMMGPOBSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of recombinant Escherichia coli KPC-2 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition and measured every 10 secs for 10 mins by spectrophotometric analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.15
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cccc(Cl)c1)OCC1CCNCC1
InChIKey: HLWLKLSVJQAUNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 362.83, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)NC3(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCC3)cccc12
InChIKey: SNUOMUIGMALUDD-UPVQGACJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 629.78, ALogP 1.71, HBA 7, HBD 6, PSA 198.02, QED 0.11
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3F)cc2-c2ccnc(-c3ccccc3)c2)n1
InChIKey: NOEAGWPWMFJLOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 479.58, ALogP 6.56, HBA 5, HBD 1, PSA 55.63, QED 0.28
Compound (SMILES): CC(=O)OCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(C)cc21
InChIKey: QMCHJIHWQUUJNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.54, ALogP 2.48, HBA 8, HBD 2, PSA 115.45, QED 0.49
Compound (SMILES): CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1
InChIKey: RJTDRNOTQRMDCY-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.56, ALogP 2.85, HBA 8, HBD 3, PSA 157.74, QED 0.61
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4cccc(Cl)c4Cl)c3)cc2c1=O
InChIKey: MEWSDTDLJCNNHK-CQSZACIVSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 576.46, ALogP 3.96, HBA 8, HBD 2, PSA 132.28, QED 0.32
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc3c(c2)CCO3)CC1
InChIKey: QBPFGFGLFIWATB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 447.5, ALogP 4.69, HBA 4, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): COc1cc(OC)c2c(C3CCNCC3)nc3c(OC)cccc3c2c1
InChIKey: IRVZACWCHIPXKH-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 352.43, ALogP 3.88, HBA 5, HBD 1, PSA 52.61, QED 0.72
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccc(C)cc1
InChIKey: WLHDADRVWUMGMU-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.36, ALogP 2.75, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NCCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: KWVAWCIFTWFIGR-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.53, ALogP 4.46, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O3)[C@@H](CO)O2
InChIKey: IKMBURJDYFYECV-ALMQMIPOSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase using 4-methylumbelliferyl-beta-D-glucuronide hydrate as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 494.5, ALogP 2.85, HBA 9, HBD 5, PSA 138.07, QED 0.33
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C[C@@H]1CNC[C@@H](C)O1
InChIKey: JLPZIAGJKHDMOQ-SYJVCXSYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 496.03, ALogP 4.35, HBA 6, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1NC(C)=O
InChIKey: ZYOGKVBRLPBVEK-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 412.52, ALogP 3.94, HBA 7, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): C=CC(=O)N1CCCC(Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VLXVMCBLCHFCRI-UHFFFAOYSA-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 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 340.43, ALogP 2.47, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: GOOKIJKQRPJROE-FMNCTDSISA-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 = 61.44 nM (pChEMBL 7.210000038146973)
Descriptors: MW 626.65, ALogP 3.2, HBA 8, HBD 4, PSA 145.63, QED 0.23
Compound (SMILES): O=C1Cc2cc(Nc3nc(NCc4cccc(S(=O)(=O)F)c4)ncc3Cl)ccc2N1
InChIKey: PWZVWZMMSGDROT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition FITC-labeled BCoR peptide binding to wild type human BCL6 BTB domain (5 to 129 residues) expressed in baculovirus infected Sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.88, ALogP 3.64, HBA 7, HBD 3, PSA 113.08, QED 0.49
Compound (SMILES): CCCC1(CC(=O)O)OCCC2c3c(CC)ccc(Cl)c3NC21
InChIKey: VKTVUCGOLRTKFR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.85, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=S)NC(C)C)CC2)cc1
InChIKey: TWTBOUTVGGWJNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 514.71, ALogP 5.32, HBA 3, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): NC(=O)C[C@H]1CC[C@H](Nc2c(CO)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1
InChIKey: VFDIMQLKYZQALF-NNUKFRKNSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 475.38, ALogP 4.65, HBA 6, HBD 4, PSA 121.36, QED 0.41
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: LIBGFKZVXOPEFF-JRZNSJKLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p38alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 619.7, ALogP 4.72, HBA 7, HBD 3, PSA 112.13, QED 0.18
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCCC1(C)NC(=O)NC1=O)c(=O)n2C
InChIKey: SRAANCRTQOBJIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction incubated in sodium phosphate buffer at pH 6.2 in presence of NADPH
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.36, ALogP -0.8, HBA 8, HBD 2, PSA 120.02, QED 0.54
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1CCN1CCN(Cc2ccccc2)CC1
InChIKey: YOTWECPFSLWEAX-MTDXEUNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.56, ALogP 3.27, HBA 8, HBD 0, PSA 115.74, QED 0.19
Compound (SMILES): O=C(On1nnc2ncccc21)c1c[nH]c2ccc(Br)cc12
InChIKey: XLDVXYDNCAZWFP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 deacetylation activity (unknown origin) using H3K9Ac (4 to 15 residues) as substrate by HPLC analysis
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 358.16, ALogP 2.34, HBA 6, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1
InChIKey: WPXXWSWBNSFIQQ-UHFFFAOYSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 487.59, ALogP 3.09, HBA 8, HBD 3, PSA 110.27, QED 0.38
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1CCNCC1
InChIKey: OKJARNUPLCTMQI-DHSZYQGYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 270.42, ALogP 3.07, HBA 2, HBD 2, PSA 24.06, QED 0.86
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: PANBREJDABCIHR-RCUQFMMVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 3.05, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@@H]3CS[C@@]4(CCCCc5ccccc54)S3)CC2)cc1
InChIKey: BQQVHGNECOAVRL-OTTABGKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.69, ALogP 6.37, HBA 3, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIKey: PQFYSGVZZUUEBF-QBDSHZSTSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.69, ALogP 5.79, HBA 4, HBD 1, PSA 26.71, QED 0.37
Compound (SMILES): O=C(CN1CCOCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KEQIVVWBTUGLNI-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 555.62, ALogP 2.28, HBA 6, HBD 2, PSA 99.18, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: GVHHLMQCEJPCGL-MQGJPIDWSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.57, ALogP 2.14, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)ccn1
InChIKey: SNYJZDUOFHESPH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 4.33, HBA 6, HBD 2, PSA 71.96, QED 0.72
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: QBPPPLJPWNSZAN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.28, ALogP 4.91, HBA 4, HBD 3, PSA 86.32, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CN2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIKey: UTVLTFLEXLFRPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 150 mins by scintillation counting analysis
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 330.47, ALogP 2.88, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1C1CCN(C)CC1
InChIKey: ISMKKQKCXBUDNK-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.54, ALogP 4.37, HBA 7, HBD 2, PSA 82.62, QED 0.62
Compound (SMILES): C/C(C#Cc1cc(O)ccc1O)=C/CC(=O)O
InChIKey: SYDBDLAFGYYBPC-OQFOIZHKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.24, ALogP 1.87, HBA 3, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C(C)C)CC3)c1
InChIKey: UCNORYMEQYRCIL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 2711 nM (pChEMBL 5.570000171661377)
Descriptors: MW 525.66, ALogP 4.95, HBA 7, HBD 3, PSA 108.06, QED 0.28
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: LXNGGQJZNQYUJZ-MRXNPFEDSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.96, ALogP 5.22, HBA 6, HBD 1, PSA 64.74, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UZFAJZFVDWTHKZ-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 968.13, ALogP -2.68, HBA 12, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CCNCCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: MKDHSQJEBPLWKW-FKWDFZFLSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.73, ALogP 5.95, HBA 3, HBD 3, PSA 52.49, QED 0.35
Compound (SMILES): O=C(NO)c1cn(Cc2ccc(O)c(O)c2)c2ccccc2c1=O
InChIKey: WUWIZMKJYOSVTK-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.31, ALogP 1.58, HBA 6, HBD 4, PSA 111.79, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: NXSLTQLSKFUBCV-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 369.49, ALogP 3.02, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: VRFVYNURVXXSKP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 926.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.41, ALogP 2.89, HBA 4, HBD 2, PSA 78.87, QED 0.88
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1Br
InChIKey: MWZIHXYLEVNBOK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 341.23, ALogP 3.2, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCCN(Cc2ccccc2)CC1
InChIKey: OQWBYKJHYQEDEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.46, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCN(CC(F)(F)F)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
InChIKey: IEEYFJFKQLDSES-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 = 99 nM (pChEMBL 7)
Descriptors: MW 673.49, ALogP 4.87, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): O=c1n(Cc2cc3cnccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: SWHVCEUPNYMLGC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.45, ALogP 2.7, HBA 7, HBD 1, PSA 77.87, QED 0.5
Compound (SMILES): CC[C@@H](O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: PEYDBQHSYMRJSL-BJKOFHAPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.75, ALogP 4.96, HBA 7, HBD 3, PSA 114.71, QED 0.29
Compound (SMILES): COC(=O)[C@@H](N)Cc1cn(-c2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)c2ccccc12
InChIKey: AOAMFXGEGMMVGV-IBGZPJMESA-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 521.97, ALogP 2.62, HBA 10, HBD 2, PSA 137.49, QED 0.35
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C)cc4)nc3c2)cc1
InChIKey: HMBVESYTLFYHMY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.5, ALogP 5.47, HBA 4, HBD 1, PSA 63.83, QED 0.4
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(C)(C)C)c1
InChIKey: DKPKTCLHWHWWML-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.48, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: QOJYDTMZLYYRCP-GKVQRAMASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.64, ALogP 3.76, HBA 5, HBD 3, PSA 100.35, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccncc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: NDCYYZKYWWWIHX-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 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N
InChIKey: FNNNISNQMKUGNI-UAIPSJAGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 187.29, ALogP 2.83, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CCOCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: RLXFJZDPQDGXBS-CPNJWEJPSA-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 421.52, ALogP 5.05, HBA 5, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): C[C@H]1CN(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C2CC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1
InChIKey: ROHQLGODPGKDFI-PNTFMKQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 546.65, ALogP 1.56, HBA 8, HBD 2, PSA 142.32, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UHZMCBKFZIOFLI-DVNJHFJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.64, ALogP 2.73, HBA 6, HBD 4, PSA 120.58, QED 0.46
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC(C)C)n1
InChIKey: ZTHXAYLSWHJAAQ-AKGWNBJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 655.59, ALogP 5.58, HBA 10, HBD 1, PSA 108.29, QED 0.2
Compound (SMILES): C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2c(O)ccc3[nH]cc(c23)CCN1C
InChIKey: DAJVLJJXNCEZND-WDFUKUFTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 30 mins by fluorescence-based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.6, ALogP 0.44, HBA 11, HBD 6, PSA 174.17, QED 0.2
Compound (SMILES): Cc1ncc(-c2cc(NC(=O)c3ccc(OCc4ccccn4)cc3)c(C)cc2C)[nH]1
InChIKey: GBHZJOLYBNNCNJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 412.49, ALogP 5.23, HBA 4, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): O=C(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: IELCICNATLZYTD-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.89, ALogP 4.05, HBA 6, HBD 1, PSA 82.05, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(CNCc3cccnc3)o2)c1
InChIKey: XMHOPRIBBXBCIE-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 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.32, ALogP 4.65, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2c(C)cc(C)cc2C)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: SLMHJYKHTHZBPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 528.6, ALogP 6.85, HBA 3, HBD 3, PSA 82.8, QED 0.14
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(Sc3ccccc3)cc2)CO1.[I-]
InChIKey: AQJOCKZWSDAGCY-OGPPPPIKSA-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 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): CN(C)C[C@H]1CC[C@H](Nc2c(C(=O)N(C)C)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1
InChIKey: ZENPNDHNRZFZRF-JCNLHEQBSA-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 516.47, ALogP 5.54, HBA 6, HBD 2, PSA 81.59, QED 0.45
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4CC3CC3)n2)cn1
InChIKey: APPHWDAISNRKAR-HOTGVXAUSA-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 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.42, ALogP 1.42, HBA 7, HBD 0, PSA 73.87, QED 0.84
Compound (SMILES): O=C(O)C1CCN(c2cccc(C(F)(F)F)c2F)C1
InChIKey: MQBSVZCTCACCTH-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 277.22, ALogP 2.76, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Nc1nc([O-])c2c(n1)n([C@@H]1O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]1O)c[n+]2Cc1ccccc1
InChIKey: RHVBFUUBRLMWIC-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to murine eIF4E assessed as intrinsic fluorescence quenching of tryptophan residues by fluorescence spectrophotometric method
Measurement: Kd = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.42, ALogP -0.91, HBA 10, HBD 5, PSA 179.89, QED 0.17
Compound (SMILES): Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: TYNJYIOCKJBQLY-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch-clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 438.96, ALogP 3.52, HBA 6, HBD 2, PSA 83.3, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1cccc2ccccc12
InChIKey: GBALYMNAVPEZPA-IGYGKHONSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 569.77, ALogP 6.37, HBA 5, HBD 2, PSA 80.32, QED 0.21
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cnn(C)c2)n1
InChIKey: RTLJSJQFOKJTGO-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 311.35, ALogP 1.91, HBA 7, HBD 1, PSA 90.52, QED 0.79
Compound (SMILES): CCCCCCC[C@@H]1[C@@H](/C(=C/C=C/C(=O)O)COC(C)=O)[C@@H](/C=C/C(=O)O)C(COC(C)=O)=C[C@H]1CCCCCCC
InChIKey: FVYQCRGWIFNXAY-FLNDZFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured after every 30 secs for 10 mins by photometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 588.78, ALogP 7.45, HBA 6, HBD 2, PSA 127.2, QED 0.05
Compound (SMILES): O=C(CCCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: PXMFCTWQJNQTTE-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 309.41, ALogP 3.33, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): CCCOc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIKey: YIKYZCBJLHVTIF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.5, ALogP 5.57, HBA 5, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): O=C(CSc1ncnc2sccc12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIKey: HBTGBSDLKRXUMQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 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 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 458.59, ALogP 2.2, HBA 10, HBD 0, PSA 83.7, QED 0.33
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(NC(=O)CCc3ccccc3)cc2C1
InChIKey: MBSVRNLMEXGZQA-GJFSDDNBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 482.41, ALogP 4.98, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccc(F)cc4c3)nn2)CC1
InChIKey: JFIFTUZQRREXAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc([C@@H]3CC4(CC4)CN3C(=O)[C@@H](CC(=O)NO)CC3CCCC3)n2)cc1
InChIKey: NUZGERIZCHLNNX-UXHICEINSA-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 = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 452.56, ALogP 4.19, HBA 6, HBD 2, PSA 108.56, QED 0.48
Compound (SMILES): CN(C)c1ccc(-c2ncc3ccccc3n2)cc1
InChIKey: BRGOKHPOESNHQY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using luciferin-ME as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 to 30 mins by P450-Glo assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 249.32, ALogP 3.36, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: WDLPYUGNINUHRV-AARKOHAPSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, 0.2% BSA) to a final assay concentration of 0.6 μg protein per well. Saturation isotherms were determined by the addition of various concentrations of 3H-telcagepant (Ho et al, The Lancet, 2008, 372, 2115) (in a total reaction volume of 250 μL) for 60 min at rt. At the end of the incubation, membranes were filtered onto a unifilter, a 96-well white microplate with bonded GF/B filter pre-incubated with 0.5% PEI, with a Tomtec cell harvester and washed 5 times with distilled water. Non-specific binding (NSB) was measured in the presence of 10 nM MK-3207 hydrochloride (CAS No. 957116-20-0). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For inhibition experiments, membranes were incubated with 0.5 nM 3H-telcagepant and 10 concentrations of the inhibitory compound (0.001-10 μM). IC50 values were derived from the inhibition curve and the affinity constant (Ki) values were calculated using the Cheng-Prussoff equation (Cheng et al, Biochem. Pharmacol. 1973, 22, 3099-3108). The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 775.96, ALogP 3.62, HBA 8, HBD 5, PSA 170.93, QED 0.16
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: JLSRLHCQSFHCCL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 524.94, ALogP 6.7, HBA 5, HBD 2, PSA 89.01, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: KJQMAJCVWXRIHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) using 4-nitrophenyl acetate as substrate incubated for 10 mins prior to testing by spectrophotometric method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 473.46, ALogP 2.69, HBA 7, HBD 3, PSA 144.14, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1nc2ccccc2o1
InChIKey: UKCNRJZYCPIUBP-MHWRWJLKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.27, ALogP 2.59, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)C(=O)NCCc1ccccc1
InChIKey: SPZRGZXCLKMLCA-MDZDMXLPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.24, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(Nc4ccccc4)nccn23)cc1
InChIKey: OUKDCFUUSOUORH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.43, ALogP 4.03, HBA 5, HBD 2, PSA 71.32, QED 0.56
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2ccccc2F)C1
InChIKey: PCFGMPNKAUVMPL-CQSZACIVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.36, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1cccnc1
InChIKey: LYZKJXGLRYSMQN-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 >= 10 nM (pChEMBL 8)
Descriptors: MW 556.06, ALogP 6.69, HBA 6, HBD 2, PSA 104.47, QED 0.21
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCF)C3)cc2F)N1CC(C)(C)F
InChIKey: WMVQBWDBJJRNKU-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 489.56, ALogP 5.56, HBA 3, HBD 1, PSA 31.5, QED 0.44
Compound (SMILES): Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnc[nH]3)cc2)n1
InChIKey: PRSRROAZUCNMNS-ULQDDVLXSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.56, ALogP 1.25, HBA 8, HBD 3, PSA 153.28, QED 0.47
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC(F)(F)F)C4)C3)nc21
InChIKey: KGFKWWUWKDTEFH-CVEARBPZSA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 552.43, ALogP 5.71, HBA 7, HBD 0, PSA 73.87, QED 0.39
Compound (SMILES): c1cc(-c2nc(NCCN3CCNCC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: TXMGYIIDNXKRLK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.55, ALogP 2.95, HBA 7, HBD 2, PSA 65.97, QED 0.69