lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc(Cl)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: DWNKUUCRZQVTHP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 6975 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.42, ALogP 5.8, HBA 4, HBD 2, PSA 75.18, QED 0.28
Compound (SMILES): CC(C)N1CCN(c2nc(-c3ccc4oc(N)nc4c3)nc(N3CCOCC3)n2)CC1
InChIKey: FACOIBGGQHXTAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.51, ALogP 1.63, HBA 10, HBD 1, PSA 109.67, QED 0.66
Compound (SMILES): CCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: JSKADPJHPCAFPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.51, ALogP 5.46, HBA 6, HBD 1, PSA 77.11, QED 0.32
Compound (SMILES): Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCC(C)CC1
InChIKey: IDOYZDKYHYCQEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR (669 to 1210 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 568.1, ALogP 5.65, HBA 7, HBD 4, PSA 132.11, QED 0.23
Compound (SMILES): CN(c1cnccc1SCc1ccc(C(=O)[O-])cc1)c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: TZSDFFVQINARFR-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.51, ALogP 5.86, HBA 5, HBD 1, PSA 77.22, QED 0.39
Compound (SMILES): COc1cc(F)cc2c1N(CCc1ccccc1)C(=O)C2=O
InChIKey: ZUXIYLGSCLJDKL-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 299.3, ALogP 2.61, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CNc1ncc(-c2cn(Cc3ccc(C(=O)NO)cc3)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: BUYRHXGIDVEOCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by mobility shift assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.46, ALogP 0.75, HBA 10, HBD 3, PSA 134.5, QED 0.38
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4cccs4)c3)ccc21
InChIKey: BRHFGVJZSGFBTN-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 398.51, ALogP 4.12, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccncc2)c(F)c1
InChIKey: GYCRXPMBDQIKHD-GFCCVEGCSA-N
Target: Calmodulin-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27482
Assay: Inhibition of CALML3 (unknown origin) assessed as apparent protein translation inhibition constant incubated for 5 hrs by SDS gel electrophoresis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.28, ALogP 2.21, HBA 4, HBD 1, PSA 62.66, QED 0.94
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(CCc1cn(Cc2ccccc2)nn1)Cc1ccccc1
InChIKey: MHHANVFFZKSSTL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 551.67, ALogP 5.01, HBA 6, HBD 1, PSA 97.19, QED 0.25
Compound (SMILES): CCOC(=O)CCCCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: FLWQBUCOMCDYNO-FGSUIDRYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 609.62, ALogP 0.37, HBA 15, HBD 3, PSA 235.36, QED 0.1
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccco5)C4)cc3)n2)cc1
InChIKey: DFLSRNUALFQJPO-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 442.48, ALogP 4.29, HBA 6, HBD 1, PSA 101.47, QED 0.48
Compound (SMILES): O=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: QZBSALDEUVKOGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGlu2 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells in presence of L-glutamate by luciferase based GloSensor cAMP Assay
Measurement: EC50 = 7.317 nM (pChEMBL 8.140000343322754)
Descriptors: MW 465.43, ALogP 4.1, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OC4CCOCC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: OOVUPOYMEYDPKN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 591.09, ALogP 5.45, HBA 7, HBD 1, PSA 96.47, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
InChIKey: PPMFZQWMHKWFPZ-YJBOKZPZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 535.96, ALogP 4.54, HBA 7, HBD 3, PSA 113.83, QED 0.44
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccccc1
InChIKey: WYMYKSQYENQHMB-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.33, ALogP 4.4, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIKey: FAUBXPJKRZBEGW-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 overexpressed in MDCK cells assessed as glutamate reuptake incubated for 5 mins by LCMS assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 589.62, ALogP 4.7, HBA 8, HBD 1, PSA 92.17, QED 0.28
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2)n(C2CCCC2)n1)NC1CCC1
InChIKey: KBMRWAYOMTYZEO-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.68, ALogP 4.7, HBA 5, HBD 2, PSA 79.26, QED 0.51
Compound (SMILES): CN(c1cnccc1SCCCCCC(=O)[O-])c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: RENVDGGNVJAGJP-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 405.52, ALogP 5.61, HBA 5, HBD 1, PSA 77.22, QED 0.37
Compound (SMILES): CC#CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)Nc5ccccc5)c(F)c4)c23)CC1
InChIKey: VKXPKDZVQDKVHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 508.56, ALogP 4.72, HBA 4, HBD 3, PSA 103.01, QED 0.34
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)cc1.O=C(O)C(F)(F)F
InChIKey: WEYBFNKYMNSUKQ-UQKRIMTDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.37, ALogP 0.87, HBA 6, HBD 6, PSA 191.9, QED 0.16
Compound (SMILES): C[C@]12CC[C@]3(C)c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: ZLEVRSKYAFKJBL-DKKFBQAASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human MCF7 cells assessed as inhibition of [3H]estrone and [3H]estradiol formation using [3H]estrone sulfate as substrate incubated for 20 hrs
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 363.48, ALogP 2.87, HBA 4, HBD 1, PSA 86.46, QED 0.88
Compound (SMILES): CCCCn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: UXCQIDZHWCFNAY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.3, ALogP 2.61, HBA 5, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(Cl)ccc1NS(=O)(=O)C1CC1
InChIKey: CXNOGTNSJQTOCC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 394.88, ALogP 3.9, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S
InChIKey: ZILGMVUCXJAIFQ-KHPPLWFESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to recombinant RED-NHS labelled BCL6 BTB domain (unknown origin) incubated for 10 mins by microscale thermophoresis analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.27, ALogP 2.45, HBA 5, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): C[N+]1(C)CCC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ncccn3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: BAGQVMHKKRXUEP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.49, ALogP 3.49, HBA 9, HBD 0, PSA 110.37, QED 0.36
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-c3cn(-c4ccc(OC(C)C)c(Cl)c4)nn3)cc2)C1
InChIKey: OXYWVGALKMSARL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 440.93, ALogP 3.98, HBA 7, HBD 0, PSA 69.48, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3cncnc3)nc(N3CCOCC3)c2=O)cc1
InChIKey: RCYLXTVJZZVPHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.42, ALogP 0.7, HBA 9, HBD 2, PSA 122.47, QED 0.47
Compound (SMILES): COC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: DNAGJCFRSDLBJK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 478.35, ALogP 5.62, HBA 4, HBD 1, PSA 71, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2C[C@@H](N)[C@H](O)C2)c1
InChIKey: JJMMEOSKTMMFRC-UYAOXDASSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.44, ALogP 2.81, HBA 6, HBD 3, PSA 114.85, QED 0.47
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(Cl)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: CHCZWSISYLFDON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 470.01, ALogP 5.36, HBA 6, HBD 1, PSA 67.59, QED 0.36
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)O)c2)c1)O[C@H]1CN2CCC1CC2
InChIKey: QXBDADZTVDBXRW-SVBPBHIXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.57, ALogP 4.87, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CC(C)Cc1nc2c(N)nc3ccccc3c2n1CC(C)O
InChIKey: DWVGWUPXNPCQRM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.39, ALogP 2.75, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): COCC(=O)Oc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1
InChIKey: XTLDEFJRLPAKGP-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.88, ALogP 5.2, HBA 5, HBD 2, PSA 76.66, QED 0.4
Compound (SMILES): CCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: DPMOGEIHEVCZMA-ZYUZMQFOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 203.28, ALogP -0.38, HBA 4, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ncccc23)CC1
InChIKey: ZACYZUFAPVKBRZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(c(N4CCCCC4)c2c1)CCCC3
InChIKey: PXAAXYLLOLXDGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 311.38, ALogP 4.01, HBA 4, HBD 0, PSA 59.27, QED 0.62
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCCc2ccccc2)nc1
InChIKey: DDAMDJOJXKOHBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 3, PSA 78.94, QED 0.43
Compound (SMILES): Cc1c(CNc2ccc(CCNC(=O)/C=C/c3cccnc3)cc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HLJAUZKCZAINLG-XNTDXEJSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 573.69, ALogP 6.63, HBA 6, HBD 2, PSA 101.3, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)O
InChIKey: HMSOGHROOVVPEF-YCRURPBISA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Inhibition of CAL PDZ domain (unknown origin) assessed as inhibition constant by fluorescence polarization competition assay
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1144.3
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)CCCC)C(=O)O)c1
InChIKey: BMRCIIZGJWUFPB-IAPPQJPRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 644.74, ALogP 4.9, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)C(=O)N2
InChIKey: FFBQEDIXSODTLT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.47, ALogP 5.21, HBA 5, HBD 2, PSA 89.55, QED 0.52
Compound (SMILES): CCC(=O)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZOZPISMNSLEFMM-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 by microbeta scintillation counting method
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.5, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3ccc4c(c3c12)CN(C1CCCC1)CO4
InChIKey: QCLAVDQVXLANOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells Qpatch-clamp electrophysiology assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.4, ALogP 4.49, HBA 6, HBD 1, PSA 76.05, QED 0.49
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@H]1CC[C@H](CO)CC1
InChIKey: VYYJXVQJCSGHTK-CZIWCDLHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 456.37, ALogP 6.3, HBA 5, HBD 2, PSA 71.17, QED 0.38
Compound (SMILES): O=C(Nc1nc2cccc([C@@H]3CCC4(C3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: SOKYMLHPKZYWKI-KGLIPLIRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 415.44, ALogP 2.83, HBA 5, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cccc(Cl)c2)N1
InChIKey: DTPJZDNDCKXXSJ-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.21, ALogP 3.59, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccccc2Cl)CC1
InChIKey: PHVLYQPOUMEORO-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.79, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCN(CC)CC.O=C1CC(=O)N(c2cccc(-c3noc(=S)[nH]3)c2)c2cc(-c3ccccc3)c3ccccc3c2N1
InChIKey: ISAPQLHIZPXYPB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 478.53, ALogP 6.23, HBA 5, HBD 2, PSA 91.23, QED 0.24
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Nc2ccccn2)c1
InChIKey: IOVUIBJPWGTRGS-VQHVLOKHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 241.25, ALogP 3.07, HBA 4, HBD 1, PSA 68.06, QED 0.66
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCOCCOCCNCCNc4nonc4/C(=N/O)Nc4cccc(Br)c4)c3C2=O)C(=O)N1
InChIKey: NIVQHTONLJJWGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 948.83, ALogP 1.71, HBA 19, HBD 6, PSA 267.79, QED 0.01
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: KBWZVVPCJMAFMN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.38, ALogP 2.58, HBA 6, HBD 3, PSA 120.05, QED 0.51
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cncs5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: GLHBQKCPEHTLTC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 117.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 576.13, ALogP 4.06, HBA 10, HBD 2, PSA 115.09, QED 0.3
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: IJUGJEQXAKUEAB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 539.56, ALogP 4.87, HBA 7, HBD 0, PSA 74.41, QED 0.33
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)c2ccccc2)C(=O)O)c1
InChIKey: YYDLEPGBOVJBLS-DGPALRBDSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 664.73, ALogP 5.02, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): CN1C(=O)[C@H]2CN(C(=O)CCOC[C@@H]3CCN3c3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
InChIKey: YVWDPJRUFYUWBA-WMLDXEAASA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 589.5, ALogP 1.88, HBA 8, HBD 1, PSA 114.97, QED 0.4
Compound (SMILES): Cc1nccn1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LFJXIZLNMVMVGB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.56, ALogP 4.38, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCC1=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: FBQWBSJKQCRRFQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 525.44, ALogP 6.22, HBA 3, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc12
InChIKey: OBNNKFJCDZISDC-UQQQWYQISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 preincubated for 10 mins followed by arachidonic acid addition for 2 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 585.07, ALogP 3.95, HBA 10, HBD 0, PSA 101.21, QED 0.33
Compound (SMILES): Cc1c(-c2ccc(-c3c[nH]nc3-c3ccnc(N4CCOCC4)c3)cc2)ccc(S(N)(=O)=O)c1C
InChIKey: OUWOAMPJEASGND-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.6, ALogP 3.91, HBA 6, HBD 2, PSA 114.2, QED 0.44
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: JXGXKMDAAOWHLR-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 329.44, ALogP 3.07, HBA 3, HBD 2, PSA 77.12, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)C1)C1CC1
InChIKey: LXFXRUIMSUVKGI-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.28, ALogP 2.58, HBA 3, HBD 2, PSA 78.09, QED 0.82
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnn2cnnc2c1
InChIKey: LLRHFPTXSRUXGC-ZLQZBKBYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 16.01 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.58, ALogP 4.21, HBA 11, HBD 3, PSA 142.69, QED 0.2
Compound (SMILES): COc1cccc(F)c1CNc1ccc(-c2cccnc2C)c2nncn12
InChIKey: NRHUXQVZPSEKDF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.4, ALogP 3.86, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: CDNDGWRDBIEZRJ-CMDGGOBGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.8, ALogP 2.8, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: LIMLIVTUMOXJTD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 520.55, ALogP 4.75, HBA 6, HBD 3, PSA 147.21, QED 0.28
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3ccc(C)nc3)c2)c(C)n1
InChIKey: PCXFPRAKEYSDMS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.48, ALogP 4.02, HBA 7, HBD 2, PSA 115.33, QED 0.6
Compound (SMILES): CC(C)(Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: GUIXKDGHYKJAEQ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.37, ALogP 4.24, HBA 5, HBD 3, PSA 85.94, QED 0.54
Compound (SMILES): CC(=O)n1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
InChIKey: JNLYWXGQPKOLBO-KSSFIOAISA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta (unknown origin) assessed as inhibition constant
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 343.43, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.87
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2cc(Cl)ccc21
InChIKey: KIBQDIDFPAQGOU-SFHVURJKSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.92, ALogP 2.11, HBA 6, HBD 1, PSA 110.76, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: LSZXSVWUJVLYDR-AFUMVMLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 462.49, ALogP 2.29, HBA 6, HBD 2, PSA 139, QED 0.34
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1OC
InChIKey: FZGCUSRTDSOYLS-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.39, ALogP 5.15, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: YWOVILWNVBQOEA-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/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.74, ALogP 3.53, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KAQZTNGABLBVAD-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 516.64, ALogP 2.07, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): CC[C@H]1C[C@@H]2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)[C@H]31
InChIKey: RAUCDOKTMDOIPF-MXCFBCNJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCN1CCCC1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: YYNHCOSEVUCOPW-LOSJGSFVSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 659.86, ALogP 7.34, HBA 8, HBD 0, PSA 99.21, QED 0.29
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C[C@@H](CO)OC3=O)n2)c(C(F)(F)F)n1
InChIKey: DWKKLVKWBYBYKI-VIFPVBQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 441.37, ALogP 0.69, HBA 10, HBD 2, PSA 139.82, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccc(Cl)cc23)c1
InChIKey: WULCZDMQCWOIQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 848.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 472.35, ALogP 5.11, HBA 4, HBD 2, PSA 102.15, QED 0.43
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3C)C2=O)cc(OC)c1
InChIKey: ISDXSXRXQJIJGT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 497.6, ALogP 3.94, HBA 7, HBD 1, PSA 85.37, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3cc(Nc4ccc(S(N)(=O)=O)cc4)ncn3)ccc2[nH]1
InChIKey: HIHJJPOTONVTDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.43, ALogP 3.59, HBA 6, HBD 3, PSA 122.99, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(N)c2)cc1
InChIKey: HJHFEZHPDOIIOL-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/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 2.46, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): C[C@H]1CCCCC1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN5CCOCC5)c4)c4ccccc43)cn12
InChIKey: APXVQKZCOUNDAM-DRXJUSNJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 746.96, ALogP 7.99, HBA 10, HBD 2, PSA 120.07, QED 0.15
Compound (SMILES): CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCOC(C(=O)Nc4ccc(C#N)c(Cl)c4)C3)ccc21
InChIKey: QUTSLTZISBFEOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat expressed in Jurkat cells co-transfected with luciferase reporter vector expressing human IL-17 ROR response element incubated for 24 hrs by Bright-Glo luminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 565.03, ALogP 3.55, HBA 8, HBD 2, PSA 138.46, QED 0.47
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CC2(CNC2)C1.O=C(O)C(F)(F)F
InChIKey: DEIUNAXVQVWIME-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 582.75, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIKey: HAPXQAGUUXSYBV-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 441.45, ALogP 4.97, HBA 6, HBD 2, PSA 95.7, QED 0.6
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1
InChIKey: KYFRIYGXJIZPPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 481.45, ALogP 4.36, HBA 5, HBD 3, PSA 91.51, QED 0.34
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C(F)(F)F)c1
InChIKey: QVWRYNBRCWCJRD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.47, ALogP 4.78, HBA 4, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)NN=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YAAVFIUWWDCBOY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.47, ALogP 3.66, HBA 4, HBD 2, PSA 87.63, QED 0.51
Compound (SMILES): Nc1ccc(Oc2ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc2)cn1
InChIKey: ZYXHGWKOBXERBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 155.8 nM (pChEMBL 6.809999942779541)
Descriptors: MW 389.24, ALogP 5.41, HBA 4, HBD 3, PSA 89.27, QED 0.56
Compound (SMILES): Fc1cccc(Nc2nc(NC3CCNCC3)c3cc[nH]c3n2)c1
InChIKey: ACIGHNYQFSSHFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by filter binding method
Measurement: IC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 326.38, ALogP 3, HBA 5, HBD 4, PSA 77.66, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCCCCCC(=O)NO)o1
InChIKey: GGMGVPCWEIDZHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 372.43, ALogP 2.82, HBA 8, HBD 3, PSA 132.09, QED 0.3
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C1CC1)[C@H](C1CC1)NC2=O
InChIKey: RERJPQRUISMFBU-HPEXNQPKSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 316.41, ALogP 1.58, HBA 5, HBD 1, PSA 59.39, QED 0.92
Compound (SMILES): COCCOc1ccnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(OCCN3CCOCC3)ccc2C4=O)c1
InChIKey: IPFQMFOPNXOZJB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 566.65, ALogP 4.83, HBA 8, HBD 0, PSA 83.26, QED 0.22
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCC(=O)Nc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: SSJSBIYCNYSJNH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 638.73, ALogP 4.79, HBA 11, HBD 4, PSA 155.76, QED 0.1
Compound (SMILES): Cc1nc(C(=O)Nc2ccc3c(C#N)cn(C4CCCC4)c3c2)cc(=O)[nH]1
InChIKey: CJEAXKVMWTZHGT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 3.27, HBA 5, HBD 2, PSA 103.57, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2Cc1cccc(NC(=O)CCl)c1
InChIKey: YWQCYEPKMQCSTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 40 mins by radiometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 484.95, ALogP 5.09, HBA 7, HBD 2, PSA 107.95, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
InChIKey: PBGPOMYPGXXNLZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.5, ALogP 3.27, HBA 6, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)c3ccco3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: HOPNWVAJWVCASY-CQYWEGEGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated C57BL/6 mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 3 hrs with LPS and for 30 mins with compound prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 420.42, ALogP 4.97, HBA 6, HBD 1, PSA 103.84, QED 0.31