lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(CSc2nc(NC3CC3)c3nn[nH]c3n2)c1F
InChIKey: RMYXYWSBLKVGAQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.36, ALogP 2.89, HBA 6, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: XQCIPGHVPFHVFM-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: UTEVYCWILQXNGG-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.93, ALogP 3.5, HBA 7, HBD 2, PSA 136.44, QED 0.45
Compound (SMILES): C=CC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: XJWFFVBLSQIPEE-ZKALYJGSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.64, ALogP 4.4, HBA 4, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1
InChIKey: ZOEBAQBSIASRNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 444.28, ALogP 3.14, HBA 6, HBD 3, PSA 126.89, QED 0.44
Compound (SMILES): CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
InChIKey: SGTFNLMVIRZWTA-LFCBYZEKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.6, ALogP 1.73, HBA 8, HBD 4, PSA 136.82, QED 0.34
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC3CC3)c(OC)c2)cn1
InChIKey: ZMAJVXKEVISHMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.5, ALogP 3.82, HBA 7, HBD 1, PSA 83.2, QED 0.48
Compound (SMILES): COC[C@H](C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: QLSJFVSWCVEOMO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.69, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C(C)=O)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: DDQJAXGJMXUMJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 5623 nM (pChEMBL 5.25)
Descriptors: MW 659.65, ALogP 7.69, HBA 10, HBD 1, PSA 117.98, QED 0.09
Compound (SMILES): CC[C@@H](CN)Nc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: MYRCQNVTKBOQFB-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 373.89, ALogP 3.09, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CCCN(CCCc1cccc(F)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: PVWOHBJJSZMHOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.56, ALogP 6.26, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): COc1ccccc1[C@@H]1C[C@H]1NCCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: CRDDYQHSKSCCPP-LOSJGSFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 428.58, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): O=C1NC(NC2CC3CCC2C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LVSVYVPFNYRNOF-CHHVJCJISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 2.9, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)s1
InChIKey: UQAUKCBFWYIVMU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(N)c1
InChIKey: CVCFQTCVVDUWIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 354.41, ALogP 3.9, HBA 4, HBD 1, PSA 62.46, QED 0.71
Compound (SMILES): O=C(NC(C(=O)N1CCCC1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MROSNCPTUFARKO-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.47, ALogP 6.48, HBA 2, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)C2)nc1
InChIKey: OZLZJWIFJUNZOL-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 555.6 nM (pChEMBL 6.25)
Descriptors: MW 430.32, ALogP 2.44, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): Cn1ncc2c(NCC3CC34CC4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: MKOBWNOQMYPNPP-WMCAAGNKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.47, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: RGDLBJLVOAQVAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity in human A2780 cells assessed as reduction in H3K27me3 level incubated for 3 days by Western blot analysis
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 558.72, ALogP 5.56, HBA 5, HBD 3, PSA 103.53, QED 0.32
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cn3)nc(NCC3(N)CC3)nc21
InChIKey: WXFINTSRCNFJMG-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.81, ALogP 2.06, HBA 8, HBD 3, PSA 106.57, QED 0.65
Compound (SMILES): C#Cc1ccc[n+](C)c1
InChIKey: YKZVUUJLOGTEQT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as inhibition constant using Boc-Lys(TFA)-AMC as substrate by fluorescence based method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 118.16, ALogP 0.49, HBA 0, HBD 0, PSA 3.88, QED 0.34
Compound (SMILES): Nc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cn1
InChIKey: AAGODIRAFGAKHV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: metallo-beta-lactamase inhibition assay: Inhibition of metallo-β-lactamase enzyme function was performed at 37° C. in buffer at pH 7.5 (50 mM HEPES, 150 mM NaCl, 0.1 mM ZnSO4, 20 μg/mL PEG4000), containing 1.5 nM NDM-1, 100 μM nitrocefin, and a range of concentrations of compound. Absorbance at 490 nm was measured using a BMG LABTECH FLUOstar Omega microplate reader every minute for 30 minutes. IC50S were determined from the average increase in OD per minute versus the Log 10 concentration of compound using GraphPad Prism.
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.28, ALogP -0.12, HBA 6, HBD 3, PSA 141.3, QED 0.72
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: JHVIFTSYKUQOKT-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.46, ALogP 5.28, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC4CCS(=O)(=O)C4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: VYTKFXBQPJOMSD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 572.1, ALogP 3.82, HBA 11, HBD 4, PSA 151.74, QED 0.25
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4F)n3)cc2nn1C
InChIKey: IREPUOWDSBPZJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 521.56, ALogP 4.96, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: LGFTWORQFUMEPZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 424.43, ALogP 1.18, HBA 5, HBD 1, PSA 95.48, QED 0.68
Compound (SMILES): CNc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: LIXNAVSUTHFWMF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [1251][D-Trp6]-LH-RH from human GnRH-R expressed in Chem-1 cells incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 622.66, ALogP 3.78, HBA 11, HBD 3, PSA 135.41, QED 0.21
Compound (SMILES): [O-][n+]1cccc(CCCc2ccc(Cl)c3ccccc23)c1
InChIKey: CBJYTHJESUDBBN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 297.79, ALogP 4.3, HBA 1, HBD 0, PSA 26.94, QED 0.52
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: HLGAPQDCANKGOM-RPBOFIJWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-FR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.53, ALogP 3.4, HBA 5, HBD 3, PSA 128.52, QED 0.37
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2ccc(Br)cc21
InChIKey: CMKJDQCWVLUDIN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at 5-HT1B receptor in HEK293 cells by FMP dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.2, ALogP 2.88, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCCNC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HJXJQDDRWMMLCV-DUBGADTFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1
InChIKey: UEJMNZDIQDULLP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate incubated for 15 min by absorbance based analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 343.41, ALogP 2.2, HBA 4, HBD 2, PSA 94.31, QED 0.74
Compound (SMILES): CC(c1ccccn1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: QQOIAJUXHQPDBV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET in human NCI-H1993 cells incubated for 4 hrs measured by HTRF assay
Measurement: EC50 > 29800 nM (pChEMBL 4.526000022888184)
Descriptors: MW 376.35, ALogP 2.09, HBA 6, HBD 2, PSA 120.22, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: FMFGBNSYDXGCMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD1 (unknown origin) using H4KAc as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 580.11, ALogP 6.3, HBA 8, HBD 5, PSA 151.13, QED 0.15
Compound (SMILES): CO[C@H]1CCCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WFOMWAYINPJPDX-NFVJRJMQSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: QWBLRTCRXZETHI-MUMRKEEXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 569.49, ALogP 4.73, HBA 8, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CC(C)(C)C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: IBEPMPMHRMTCKS-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human CatD using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 615.82, ALogP 5.58, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): c1ccc(Cc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: POMMSDABBDAIPZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 309.45, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): [3H]CC([3H])C(=O)N[C@H](CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QJZDTDUMJIUCEP-OFIGZBQTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]-(9S,12S,15S,19R,E)-4-amino-N-((S)-1-(((S)-1-(((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-5-guanidino-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-15-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-2,11,14,17,20-pentaoxo-19-(4-(propanamido-2,3-t2)butanamido)-1,3,5,10,13,16,21-heptaazacyclopentacos-3-ene-9-carboxamide from human Y4R expressed in CHO cells coexpressing Gqi5-mtAEQ under hypotonic sodium free buffer condition
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1762.1
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c3ccccc23)cc1
InChIKey: IVSLHVMDZYSVFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 354.15 nM (pChEMBL 6.449999809265137)
Descriptors: MW 504.06, ALogP 5.4, HBA 5, HBD 1, PSA 53.52, QED 0.37
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: KXXHZDPNIIOTSH-LLVKDONJSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): C#Cc1ccnc2c1c(C1CN(C(=O)C=C)C1)nn2-c1ccc(OC(F)(F)F)cc1
InChIKey: OTCVDVMTUCELSN-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of His-tagged TEAD3 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.37, ALogP 3.41, HBA 5, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: ZPRNRHVZUXUSQS-CAPFRKAQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.42, ALogP 1.83, HBA 6, HBD 2, PSA 117.22, QED 0.8
Compound (SMILES): C[C@@H](O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: SQOLAIUZCKYPCQ-XYPHTWIQSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1795.5 nM (pChEMBL 5.75)
Descriptors: MW 478.52, ALogP 3.19, HBA 7, HBD 4, PSA 116.4, QED 0.52
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)OCCO3)ncc1C(F)(F)F
InChIKey: WOSVQDVRYSIVTA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 98.49 nM (pChEMBL 7.010000228881836)
Descriptors: MW 369.35, ALogP 2.77, HBA 7, HBD 3, PSA 94.32, QED 0.67
Compound (SMILES): CN/C(=N\C#N)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: JHWGSBPTDRHUTQ-HAQNSBGRSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3415 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.41, ALogP 1.44, HBA 6, HBD 3, PSA 102.43, QED 0.45
Compound (SMILES): Cc1cc(CN2C(=O)CN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: NOKFEINPLPVCJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1487.8 nM (pChEMBL 5.829999923706055)
Descriptors: MW 478.47, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): Cc1cc(COc2cccc3c2CCC3)ccc1CC(=O)O
InChIKey: JQEMPEZHGXXLTG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIKey: JGJZNWDPKNHILY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 598.55, ALogP 4.3, HBA 6, HBD 3, PSA 130.83, QED 0.16
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIKey: NUOZFMODYLYTKG-SNYZSRNZSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electric eel AChE assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.58, ALogP 5, HBA 3, HBD 0, PSA 42.65, QED 0.38
Compound (SMILES): CC1(C)CNC(=O)C1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: AYTIPFHOSNFHGV-WZUFQYTHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.42, ALogP 1.24, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1
InChIKey: GHLAEROLYBFYMD-VAWYXSNFSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 4.69, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccon4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZTLWGLNXRFIPNJ-MOROJQBDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP -0.34, HBA 12, HBD 4, PSA 179.37, QED 0.34
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1
InChIKey: VWNUHTBUXQXDBB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.67, ALogP 4.27, HBA 6, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): Cc1ccc(C2=C(n3ncnn3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: IERWEYNCQFSZRS-QFIPXVFZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as increase in luciferase activity incubated for overnight by Steady-Glo Luciferase analysis
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 525.45, ALogP 5.05, HBA 6, HBD 1, PSA 81.93, QED 0.35
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N(C)CC)ccc3n2CCC(C)C)cc1
InChIKey: DSUFSIAYUSFOGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.56, ALogP 5.52, HBA 5, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): COc1cccc(-c2ccccc2NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: IYJHSZYHBWQPAO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.61, ALogP 4.7, HBA 5, HBD 2, PSA 66.07, QED 0.44
Compound (SMILES): Cc1c(CN2CCCC(C(=O)N[C@H](Cn3cncn3)C(=O)OC(C)C)C2)cccc1-c1ccccc1
InChIKey: FEHXNEUBDUJFMU-JUERFOTFSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to PD-L1 (unknown origin) immobilized on carboxy chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.62, ALogP 3.6, HBA 7, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): [3H]C([3H])([3H])C([3H])([3H])C(=O)NC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: MGUWMYZSBBTPMS-CGKQETKWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to SP-FLAG tagged human histamine H3 receptor expressed in HEK293T cells using sodium containing Leibovitz's L-15 medium incubated for 60 min by scintillation counter analysis
Measurement: Kd = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 387.57, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: DFIXSMFGGXZVOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 544.61, ALogP 2.08, HBA 8, HBD 3, PSA 171.12, QED 0.39
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ncc(C3CC3)s2)=C1c1nnn[nH]1
InChIKey: PIOXSBAKMRVPHB-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-well polypropylene plates, in a total volume of 60 μL of 50 mM potassium phosphate buffer pH 7.4, containing a final concentration of 100 μM 2-oleoylglycerol, 15 μM oleoyl-coenzyme A and 0.0013 μg/μL human or mouse MGAT-2 or 0.0026 μg/μL rat recombinant MGAT-2 membranes expressed in Sf9 cells. Assay plates were run through a fully automated robotics system and shaken for 5 seconds every minute for a total 10 minutes. The reactions were then quenched with 120 μL of ice cold methanol containing 1 μg/mL 1,2-distearoyl-rac-glycerol as the internal standard. Plates were shaken for 2 minutes and spun down to remove protein precipitation. After the spin, samples were transferred to LC/MS compatible PCR plates. For LC/MS analysis, a ThermoFisher Surveyor pump, utilizing a Waters SYMMETRY C8, 50×2.1 mm column, was used for the chromatography of enzyme products. The buffer system consists of 0.1% formic acid in water with a mobile phase consisting 0.1% formic acid in methanol. The shallow gradient is 90-100% mobile phase in 0.2 min with a total run time of 2.3 min. The first 0.5 minutes of each injection was diverted to waste to eliminate the presence of phosphate buffer in the enzymatic reaction. The column was run at 0.6 mL/min and a temperature of 65° C. Mass spectrometry analysis of the samples was performed on a ThermoFisher Quantum Triple quad utilizing APCI (+) as the mode of ionization. Data was acquired in Single Ion Monitoring (SIM) mode analyzing Diolein=m/z 603.6 (PRODUCT) and 1,2-distearoyl-rac-glycerol (IS)=m/z 607.6. The ratio of Diolein to internal standard (Peak Area Ratio) is utilized to calculate IC50 values.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 576.5, ALogP 5.28, HBA 7, HBD 2, PSA 105.68, QED 0.28
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@H]5COCCN5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: OXDQXRVWDYGAHX-XPCYEKABSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 532.69, ALogP 2.54, HBA 9, HBD 2, PSA 102.13, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCNCC3)n2)c1
InChIKey: IMKKCBWGEOBKMB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.42, ALogP 4.81, HBA 7, HBD 3, PSA 78, QED 0.45
Compound (SMILES): CCCN(CCCCOc1ccc2c(c1)NC(=O)CC2)Cc1cc2cccc(OCC)c2o1
InChIKey: PUDXOWVJXPKQPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.58, ALogP 5.79, HBA 5, HBD 1, PSA 63.94, QED 0.35
Compound (SMILES): COc1ccc(OCCc2ccc[n+]([O-])c2)c2ccccc12
InChIKey: XCFGWFOWNCXBRL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 295.34, ALogP 3.1, HBA 3, HBD 0, PSA 45.4, QED 0.54
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c(C#N)c1
InChIKey: UBFNQXASZXCUFE-QTQZEZTPSA-N
Target: mRNA cap guanine-N(7) methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O43148
Assay: Inhibition of N-terminal 6His-tagged human RNMT activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 503.54, ALogP 0.08, HBA 12, HBD 3, PSA 175.72, QED 0.38
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(C=O)n3c2CCCC3)c2cc(O)ccc12
InChIKey: BXKKQOBMSRNNSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP using biotin-tagged Histone H3 and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.39, ALogP 3.62, HBA 5, HBD 2, PSA 95.12, QED 0.7
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: HPTVZCOLBBFDMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 616.04, ALogP 7.61, HBA 7, HBD 2, PSA 97.84, QED 0.18
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(S(N)(=O)=O)cc4)cc23)c1
InChIKey: HNJOCLQAHHIZPS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 2500 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 2, PSA 104.97, QED 0.53
Compound (SMILES): CCC(=O)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: APKFBEHFIOOIKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK phosphorylation in human Ramos cells incubated for 1 hr
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 547.54, ALogP 6.64, HBA 6, HBD 3, PSA 113.08, QED 0.21
Compound (SMILES): CC(C)(C)OC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: UKWWUFBDIVBOBD-LOHYDARVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.54, ALogP 4.27, HBA 6, HBD 2, PSA 75.61, QED 0.6
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C(C)C)CC5)C4)cc3OC)c12
InChIKey: XPVSJDHDRXMYNB-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 534.71, ALogP 4.1, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2.[Na+]
InChIKey: LDMRGIYMIDBUNG-OZWXPUTRSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Non-competitive antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response by measuring 6-OAU EC50 at 100 nM incubated for 10 mins by calcium mobilization based schild analysis (Rvb = 0.217 microM)
Measurement: EC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.54, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): CS(=O)(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)cc2C1
InChIKey: GJNVRRLYQDPTMH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 16.86 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.46, ALogP 2.27, HBA 7, HBD 3, PSA 113.24, QED 0.58
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: AJMLNNUPHKCZGE-OAQYLSRUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.47, ALogP 4.36, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: OJEVXJSJYBCDSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 272.28, ALogP 2.58, HBA 3, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: HNXQPQLHQMZIIO-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)ncc1C(F)(F)F
InChIKey: NUXMHOXYCNMXPP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 37.04 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.55, ALogP 4.14, HBA 7, HBD 3, PSA 113.24, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC#N)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BEBSSTCQZAFVJZ-PFHKOEEOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 398.38, ALogP -1.33, HBA 11, HBD 4, PSA 177.13, QED 0.39
Compound (SMILES): COc1cc(O)c2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: SFOMHAXOBRLRFH-CYBMUJFWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.36, ALogP 2.88, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1ccnc1)NC(=O)C1CCCN(C(=O)c2cccc(-c3ccccc3)c2)C1
InChIKey: MAZKIXGTELHBSN-WUBHUQEYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to PD-L1 (unknown origin) immobilized on carboxy chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.59, ALogP 3.54, HBA 6, HBD 1, PSA 93.53, QED 0.49
Compound (SMILES): O=C(O)c1ccc(COc2cccc3c2CCC3)cc1
InChIKey: FZQBXIOLUHUCIQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccccc1)n2CCC(C)C
InChIKey: LZKBTCQYBSXKFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.53, ALogP 5.16, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4c(c3)OCCO4)c2)cc1
InChIKey: WNWYUJGUYDBDSB-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 429.47, ALogP 4.46, HBA 4, HBD 2, PSA 84.86, QED 0.57
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@H]2C)cc1
InChIKey: YYHAWCXISXOLGW-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.51, ALogP 4.84, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)cc2)o1
InChIKey: VIMJAZMQMKQRKG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.31, ALogP 2.77, HBA 8, HBD 0, PSA 95.41, QED 0.54
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cnc2c1NCCO2
InChIKey: YUBBHXJAFNAZNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.59, ALogP 5.36, HBA 7, HBD 2, PSA 75.2, QED 0.42
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: OKDPQSIONYDPGB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 536.61, ALogP 5.59, HBA 7, HBD 1, PSA 90.65, QED 0.28
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(CCOCC2)C1
InChIKey: TYMSKSNLGFNJEX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 4.37, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCC(NC(=O)c3nc(-n4ccnc4)c4ccccc4n3)CC2)cc1
InChIKey: QUXRRYSRXWYLPU-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to PD-L1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 468.56, ALogP 3.97, HBA 6, HBD 1, PSA 93.01, QED 0.48
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCc1cccnc1
InChIKey: CLJYDGINVJZBJT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.31, ALogP 1.68, HBA 6, HBD 2, PSA 89.55, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)s1
InChIKey: JQGPGULICCQCSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.48, ALogP 4.88, HBA 3, HBD 1, PSA 60.16, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1OC
InChIKey: HECNGWNECSETNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 494.53, ALogP 3.24, HBA 8, HBD 3, PSA 150.46, QED 0.36
Compound (SMILES): O=C1NC(NC2CCCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OVVHFDIQCYTOAS-MLPAPPSSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): OCC(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: QWDAGHQOEYXWTO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.38, ALogP 3.56, HBA 9, HBD 5, PSA 128.11, QED 0.3
Compound (SMILES): Cc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: ZRUGEXRLZMXLCM-VUCFCCPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 13.81 nM (pChEMBL 7.860000133514404)
Descriptors: MW 499.61, ALogP 3.54, HBA 5, HBD 4, PSA 97.82, QED 0.44