lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: DDRIFTNGNPGFOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 604.7, ALogP 5.17, HBA 11, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1[C@@H]3COC[C@@H]31)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: NBLZKEHVVJSAAY-VLXWOFRQSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to PPIA (unknown origin) assessed as dissociation constant
Measurement: Kd = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 865.11, ALogP 5.38, HBA 13, HBD 2, PSA 143.39, QED 0.22
Compound (SMILES): COc1nc(NS(=O)(=O)c2c[nH]c(-c3ncccc3F)c2)nc(OC)c1CCC#N
InChIKey: RTMMDTKOVQTDAV-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at untagged human GPR17S stably expressed in CHO-K1 cells assessed as inhibition of MDL29,951/IBMX-induced cAMP reduction preincubated for 5 mins followed by forskolin addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.44, ALogP 2.28, HBA 8, HBD 2, PSA 142.88, QED 0.55
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc21
InChIKey: UVFKMQNAWGVTFS-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.5, ALogP 2.56, HBA 6, HBD 3, PSA 127.07, QED 0.59
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(Cl)cc(Cl)c5)ncc34)cc2)CC1
InChIKey: JMRIGNFFTUDKBL-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 565.55, ALogP 6.37, HBA 7, HBD 2, PSA 69.45, QED 0.28
Compound (SMILES): O=C(N[C@@H](CO)C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1
InChIKey: ZQFMZAXCEBFWPE-HNNXBMFYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 367.43, ALogP 2.54, HBA 5, HBD 3, PSA 91.32, QED 0.62
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3cccc(F)c3)c2)s1
InChIKey: BIHOQKZXSJXSDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 505.64, ALogP 5.26, HBA 6, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2scc(C)c2c1=O
InChIKey: SUMMZIXOSLFSOY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.93, ALogP 4.34, HBA 6, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCOCC1
InChIKey: VCTLQKYDFPGNGD-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 421.93, ALogP 3.92, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(Nc3ccccc3OC)n2)cc1/C=C/c1ccccc1
InChIKey: WSNQTZBSQLSQJS-BUHFOSPRSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 4.76, HBA 8, HBD 1, PSA 91.16, QED 0.39
Compound (SMILES): COc1cncc(-c2cn(C(C)c3ccc(N4CCC[C@@H](NCC5CCC5)C4)cn3)nn2)c1
InChIKey: POHJPRSECSIPSL-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.59, ALogP 3.71, HBA 8, HBD 1, PSA 80.99, QED 0.56
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cc(F)ccn1
InChIKey: LCLAXDDBLMCXNG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 460.52, ALogP 2.8, HBA 9, HBD 1, PSA 84.11, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccnc2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: VAUOXAHDQLHNOJ-TXQOIQMMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 527.06, ALogP 7.12, HBA 4, HBD 2, PSA 71.45, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)cc1C
InChIKey: UMXJLJRVGYYWOZ-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated RNA degradation incubated for 20 mins by fluorescence-based high through-put assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.85, ALogP 2.91, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CNCCO4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: SWKMRUVJVLYXQG-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.51, ALogP 4.61, HBA 4, HBD 3, PSA 61.97, QED 0.46
Compound (SMILES): CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2cccc(F)c2)cc1
InChIKey: QBZOAKYEAJNPFG-SARUNTBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP 3.76, HBA 5, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: AOHZNBCFRXQBPR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling using supercoiled pBR322 DNA as substrate incubated for 60 mins by ethidium bromide staining based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.24, ALogP 2.85, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccccc4)CC3)cc2)C1=O
InChIKey: YGAMWDRFWJIEBW-FXBPSFAMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 403.51, ALogP 3.68, HBA 5, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): O=C(NC1CCCCC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: SPVMELFFJLTNLV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 482, ALogP 6.33, HBA 3, HBD 3, PSA 69.56, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(O)c(Br)c1)c1ccc(O)cc1O
InChIKey: YOXIGWQDHRYVTE-ORCRQEGFSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding affinity to DAPK1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.15, ALogP 3.46, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Cc1c2ccc(Nc3ncc(Cl)c(Nc4cccc(NC(=O)CCl)c4)n3)cc2nn1C
InChIKey: OTFNWGLCOQEKPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.34, ALogP 4.99, HBA 7, HBD 3, PSA 96.76, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(O[C@@H]2CCOC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: OQLTWEPKPNGOAG-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 621.48, ALogP 6.3, HBA 10, HBD 2, PSA 121.13, QED 0.18
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3ccc(Cl)cc3)ccnc2c1
InChIKey: PKIBRHLRGADGSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.95, ALogP 7.77, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc6cnn(CC(F)F)c6c5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: OSVWCCOOBXSEHO-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 635.65, ALogP 4.7, HBA 10, HBD 1, PSA 120.42, QED 0.22
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCCCC3)cc2)ncc1Cl
InChIKey: ZUXRGDDCKIENGL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 479.97, ALogP 4.99, HBA 6, HBD 4, PSA 111.28, QED 0.4
Compound (SMILES): CO[C@@H]1C[C@H](O[C@H]2C[C@](C)(CO)[C@@H]3CC[C@@]4(C)[C@@H]5CC[C@@H]6[C@H](CC(=O)[C@]7(C)C8=COC(N[C@H](C)C(C)C)=N[C@]8(C)[C@@H](O)[C@@H]8O[C@@]687)[C@@]5(C)CC[C@@H]4[C@@]3(C)[C@@H]2O)O[C@H](C)[C@H]1O
InChIKey: NWFBSKMPTYKHMN-FTFYICBJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of HCov-229E 3CLpro by FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 827.11, ALogP 5.28, HBA 12, HBD 5, PSA 171.83, QED 0.17
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XWMXABITTGTRDD-NDDJGDGRSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.54, ALogP 2.74, HBA 7, HBD 2, PSA 119.03, QED 0.56
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1F)c1cc(O)c(O)c(O)c1
InChIKey: VPKIELCTJWTHIY-CBLWKNBTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 8052.99 nM (pChEMBL 5.090000152587891)
Descriptors: MW 790.57, ALogP 1.68, HBA 21, HBD 12, PSA 357.19, QED 0.07
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(N3CCCC3)c(F)c2)s1
InChIKey: GNJHWKSNPQIDMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 13240 nM (pChEMBL 4.880000114440918)
Descriptors: MW 306.37, ALogP 2.9, HBA 5, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: PYFYXLQFVWIKAI-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 643.92, ALogP 5.91, HBA 9, HBD 0, PSA 60.44, QED 0.22
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3ccc(F)c(Oc4cccc(F)n4)c3)n(-c3ccncc3)c2C1
InChIKey: ZAEOWMHRXVNUHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 445.43, ALogP 4.43, HBA 6, HBD 0, PSA 73.14, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cccc4cccnc34)CS[C@H]12
InChIKey: FAPOALUELIWKLD-ZJSXRUAMSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal His-tagged NDM-1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using fluorescent cephalosporin as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.59, ALogP 3.31, HBA 6, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccoc4)cc13)CCCC2
InChIKey: RQDNTAJWXLKESN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 264.33, ALogP 3.96, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): CCn1cc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c(C)n1
InChIKey: WFWLMCGOQVHIIG-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.53, ALogP 3.99, HBA 7, HBD 1, PSA 79.18, QED 0.67
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-CRAIPNDOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2(C)COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: AIFADMBLFABTDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.48, ALogP 4.2, HBA 6, HBD 1, PSA 77.85, QED 0.52
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIKey: BWABNEHKDRQBPP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.42, ALogP 3.48, HBA 5, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)n2)cn1
InChIKey: DVCWSJRTEYLHAI-CDZUIXILSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 638.82, ALogP 3.84, HBA 10, HBD 3, PSA 134.66, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4ccccc4n3)n2)cc1
InChIKey: OLZMYCSZILKLJL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc1OC
InChIKey: DXQUFCCACXADTO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.46, ALogP 4.63, HBA 6, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): COc1nc(-c2nc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: PQCQHRREKFOKHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 433.39, ALogP 2.09, HBA 8, HBD 1, PSA 112.05, QED 0.67
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3c(c(-c4ccc(F)c(Cl)c4)cn3C3CC3)c2=O)C1
InChIKey: NULHGWQIRTXKAY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of human GluN2A receptor expressed in oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.86, ALogP 3.56, HBA 5, HBD 0, PSA 60.13, QED 0.63
Compound (SMILES): CCCNNC(=O)c1cnc(NCCNCc2ccc(-c3cccc(-c4ccccc4)c3C)nc2OC)cn1
InChIKey: NCSPHGFJEVIMLR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 4, PSA 113.09, QED 0.15
Compound (SMILES): Oc1cccc2[nH]cc(C3=CCCNC3)c12
InChIKey: RNKVMGQEPKJVOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as IP1 accumulation by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 214.27, ALogP 2.25, HBA 2, HBD 3, PSA 48.05, QED 0.68
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)CC(c2ccc4[nH]ccc4c2)CCO3)cc1
InChIKey: IDERUADRVKPHQB-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 guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 378.49, ALogP 5.24, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: AZTXSMGMFRWCCI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 496.61, ALogP 6.2, HBA 6, HBD 3, PSA 113.3, QED 0.1
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCC4(C3)NC(=O)NC4=O)n2)C1
InChIKey: BLGUNWVEAFUKCU-GRENPZKPSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 608.7, ALogP 1.22, HBA 12, HBD 3, PSA 165.63, QED 0.42
Compound (SMILES): O=C(c1cnc(N2CC3C(C2)C3(F)F)s1)N1CCC2(CCOCC2)C1
InChIKey: NILZJQHINFNVSV-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 369.44, ALogP 2.49, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OC.Cl
InChIKey: OKRHWLIXUPMNHL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(Br)cnc32)c(F)c1
InChIKey: HDEDVCRZDJQDOC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 394.2, ALogP 2.58, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): CCc1ccc(CNc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)cc1
InChIKey: HSNGNRARUBCGDM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.43, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): Nc1nc2c(s1)c(-c1ccc(O)cc1)c(O)c1oc3cc(O)c(O)cc3c12
InChIKey: AYBURORUNPFKGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.38, ALogP 4.27, HBA 8, HBD 5, PSA 132.97, QED 0.27
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: SMJOMLURMSJZEY-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.83, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: PWTPVSWTQCIBGE-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 542.47, ALogP 5.59, HBA 8, HBD 4, PSA 103.44, QED 0.27
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(S(N)(=O)=O)cc2)nnn1C)c1ccccc1Cl
InChIKey: YOTXDGXTCJXGQY-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.89, ALogP 3.09, HBA 7, HBD 2, PSA 129.2, QED 0.63
Compound (SMILES): O=C(Cc1nnn[nH]1)NCCc1ccccc1
InChIKey: IGPVTXOEQKVWEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 231.26, ALogP 0.1, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIKey: RGTGYPUIPPKTEY-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma transiently transfected in HepG2 cells assessed as transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.49, ALogP 6.73, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCOC5)c4n3)cc1)C2
InChIKey: KPRFYHZEMHWPGX-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.52, ALogP 3.1, HBA 7, HBD 1, PSA 58.45, QED 0.71
Compound (SMILES): C[C@@H](C1CCCCC1)n1ccc2c(O)c(C(=O)NCc3ccnnc3)ncc2c1=O
InChIKey: VEJXBIGANXTMAK-AWEZNQCLSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.47, ALogP 2.96, HBA 7, HBD 2, PSA 110, QED 0.67
Compound (SMILES): CC[C@@H](c1cn(-c2ccc(C(=O)OC)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: WQHWXGCEKKRZRH-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2c1
InChIKey: XNPHTXPHEGWNFI-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 274.32, ALogP 3.71, HBA 3, HBD 1, PSA 55.98, QED 0.45
Compound (SMILES): C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C(F)(F)F)CCC5)c34)c(F)c2)OC1
InChIKey: FIAWROLRNZEGPU-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.46, ALogP 5.41, HBA 6, HBD 3, PSA 91.76, QED 0.4
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(Cc5cnco5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: FQYNPMWWSFYMAG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 567.65, ALogP 3.44, HBA 12, HBD 2, PSA 130.37, QED 0.26
Compound (SMILES): CCCCC(=O)n1cc(Cc2ccccc2)c2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: GKOLRFPEZBRSQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 435.53, ALogP 5.91, HBA 5, HBD 1, PSA 76.46, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)cc3)CCOC4)cc2)cc1
InChIKey: WQMBPDHCNACWJU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 304.15 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.62, ALogP 5.72, HBA 5, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): C/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccs1
InChIKey: SJIFOSANGFGZMJ-LICLKQGHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 344.42, ALogP 4.62, HBA 7, HBD 1, PSA 80.42, QED 0.42
Compound (SMILES): CC1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)C(C=O)C(C=O)=C[C@H](O)[C@@]12C
InChIKey: WHBZQNQHXDXXKY-GXJRWYLOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.51, ALogP 3.76, HBA 5, HBD 1, PSA 80.67, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WDJRGWJSRPFJIL-YUZYDREGSA-N
Target: Glucagon-1 (SINGLE PROTEIN), Xenopus laevis
UniProt: O42143
Assay: Inhibition of Xenopus laevis GLP-1A (1 to 37 residues)
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 4076.49
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)CCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: AAMVZGPPOVIPQL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 481.56, ALogP 5.06, HBA 6, HBD 4, PSA 133.17, QED 0.12
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2)cc1[C@@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C
InChIKey: YPZGIECBZQMWSI-GNSPLJBXSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template/GTP/CTP/UTP/ATP-alpha-S as substrate mix incubated for 90 mins by Pyrophosphate Luminescence Detection Assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 489.1, ALogP 7.13, HBA 2, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): C[C@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3nc(C(F)(F)F)n(C)c(=O)c3n2)C[C@@H](c2cnn(C3CC3)c2)O1
InChIKey: RQFJXGHMXMTHRL-SGTLLEGYSA-N
Target: Triggering receptor expressed on myeloid cells 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZC2
Assay: Agonist activity at human TREM2 expressed in HEK cells co-expressing human DAP12 assessed as increase in Syk phosphorylation incubated for 30 mins by AlphaLISA assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.94, ALogP 4.7, HBA 9, HBD 0, PSA 90.96, QED 0.33
Compound (SMILES): Cc1nocc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: YQZVBMDHUHSULL-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): O=C(Nc1nc(CN2CCC(O)CC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: FBYZFEXMTONBMU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.91, ALogP 3.08, HBA 7, HBD 2, PSA 87.58, QED 0.79
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C)c1
InChIKey: WSFZJZALHUICKW-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): CC1(C)O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NDVVNPAIGSCRQJ-DVOMOZLQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 424.29, ALogP 2.77, HBA 8, HBD 3, PSA 105.32, QED 0.55
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4CC5CC(C4)N5)sc3n2)c1Cl
InChIKey: VYTYHOWBSPVQMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 622.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.93, ALogP 3.02, HBA 8, HBD 2, PSA 79.96, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCC(OC)CC3)cc2)ncc1Cl
InChIKey: FQUMIQFCNOKXQM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 510, ALogP 4.62, HBA 7, HBD 4, PSA 120.51, QED 0.37
Compound (SMILES): COc1cccc(S(=N)(=O)/C=C/c2ncccc2F)c1
InChIKey: WBFSROSRUNKUBI-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 2597 nM (pChEMBL 5.590000152587891)
Descriptors: MW 292.33, ALogP 3.31, HBA 4, HBD 1, PSA 63.04, QED 0.94
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5ccccc5c4)c(Cl)c3)sc3c2CCOC3)cc1
InChIKey: ANUFPQNTVXDJMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 568.09, ALogP 7.51, HBA 4, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): CCCN(CCO)c1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: APBSVHKBQUFYLP-FYYLOGMGSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.63, ALogP 2.28, HBA 10, HBD 4, PSA 130.92, QED 0.24
Compound (SMILES): C=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccccc1
InChIKey: BBIGMSZVLCFIEP-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) at 2 uM using Z-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.53, ALogP 3.08, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: KVIGVYSUKMKGQD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.53, ALogP 3.22, HBA 3, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): CCN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2OC)CC1
InChIKey: DKAFDXSITRUKNQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 539.04, ALogP 4.15, HBA 8, HBD 4, PSA 123.75, QED 0.34
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCCC3c3ccc(C(F)(F)F)cn3)cc2c2c1COC2
InChIKey: ZIJVNWYJFYXWPY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.41, ALogP 4.24, HBA 5, HBD 1, PSA 81.34, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: SLAFNCBTTNAGAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3-SET (unknown origin) assessed as reduction in H3K36me1 level incubated for 1 hrs by Western blot analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 476.63, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.58
Compound (SMILES): Cn1cc(-c2nc3c(N4CC5CCC(C4)N5[C@H]4C[C@@](C)(C#N)C4)ccnc3[nH]2)cn1
InChIKey: LFMQAXKJSAQTBH-HKEICQPOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 kinase domain (unknown origin) using LPLDKDYYVVR peptide as substrate assessed as substrate phosphorylation incubated for 100 mins in presence of ATP by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 402.51, ALogP 2.7, HBA 7, HBD 1, PSA 89.66, QED 0.72
Compound (SMILES): O=c1c(NCCc2cccc(F)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: STVHTXVRTACVST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.77, ALogP 3.47, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(C#N)cc1
InChIKey: BFQWMKDWLDCQRN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 475.47, ALogP 2.57, HBA 8, HBD 1, PSA 105.84, QED 0.59
Compound (SMILES): COc1cncc(-n2cnc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)c2)c1
InChIKey: SUGYSLHUEQSMAX-VGAJERRHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.6, ALogP 3.41, HBA 8, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: UOXFERKBZGMAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 3974 nM (pChEMBL 5.400000095367432)
Descriptors: MW 613.67, ALogP 3.99, HBA 8, HBD 2, PSA 126.45, QED 0.31
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(Cl)cc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: OERBXEUCGGPXRA-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486, ALogP 4.7, HBA 7, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCN(CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: GSYBEGXCERUDNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.227 nM (pChEMBL 9.640000343322754)
Descriptors: MW 846.95, ALogP 2.79, HBA 15, HBD 1, PSA 175.85, QED 0.2
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C)CC1
InChIKey: PPYHPJCQNVEXET-FZKQIMNGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.6, ALogP 2.69, HBA 8, HBD 3, PSA 150.2, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2CCOC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: QRPFCBXGZLKXBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 407.45, ALogP 3.95, HBA 6, HBD 1, PSA 77.85, QED 0.55
Compound (SMILES): Clc1cc(Nc2ncnc3ccccc23)ccc1OCc1cccc(Br)c1
InChIKey: RAXKMACBKRLONA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using E(EDAS)TSAVLQSGFRK(DABCYL) as substrate by fluorescence based analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 440.73, ALogP 6.37, HBA 4, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): O=C(/C=C/C(F)(F)F)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: QACXPUBRCKCUFK-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.41, ALogP 4.77, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): C[C@H](C(=O)n1cccn1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HKZMRUFXHKRQIJ-KNWRWXGNSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 459.59, ALogP 4.79, HBA 6, HBD 0, PSA 92.82, QED 0.63