lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)ccc(Nc2cccc(Cl)c2-c2ccccc2)c1C(=O)O
InChIKey: FMPUXMIQHMNIGZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 355.8, ALogP 5.9, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl
InChIKey: DJNOSUSXPUIIRD-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CCCCCCCCCCCC[C@@H]1OC[C@H]([C@@H]2O[C@@H](OC[C@H](O)COC(=O)CCCCCCCCCCC)[C@H](O)[C@H]2O)O1
InChIKey: CAUMENRYIMZAQB-NAHATQNNSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in PMA-differentiated human THP-1 cells assessed as increase in TNF-alpha level by ELISA
Measurement: EC50 = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 616.88, ALogP 6.33, HBA 9, HBD 3, PSA 123.91, QED 0.07
Compound (SMILES): Cc1cc(OCCN)ccc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1
InChIKey: KNBXQTFKZYMMOF-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.51, ALogP 4.55, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): O=C(NC[C@@H](O)CO)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NRNVXBNVBKRLOB-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.46, ALogP 3.18, HBA 5, HBD 4, PSA 98.24, QED 0.39
Compound (SMILES): O=C(Cc1ccc(C(=O)NO)cc1)Nc1ccc2ncnc(Nc3ccc(Br)c(F)c3)c2c1
InChIKey: LPGXGACITWQHMB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate pre-incubated for 30 mins measured for 1 hr by fluorescence based analysis
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 510.32, ALogP 4.58, HBA 6, HBD 4, PSA 116.24, QED 0.22
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N(C)[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: WUSGNXYRZYQOKQ-GKDUHMJRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 760.93, ALogP 5.71, HBA 7, HBD 3, PSA 135.3, QED 0.24
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cccc(N)c1
InChIKey: WGUMTCDRLLUXAX-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 290.41, ALogP 4.62, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N[C@H](CCCCN)C(=O)NCCN)CC2)cc1
InChIKey: BRWXBLPIMYHSQO-IZYACQOUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1108.64
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc3)nc12
InChIKey: FOWUOSHNILCZNQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 residues 379 to 382 [RHKK(Ac)] as fluorogenic substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.54, ALogP 4.78, HBA 5, HBD 5, PSA 138.92, QED 0.22
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(F)c(F)c3)c2=O)c1
InChIKey: YVFFTAGJTFWGBU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 526.38, ALogP 5.16, HBA 8, HBD 0, PSA 58.28, QED 0.27
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(F)cc2F)c1
InChIKey: CZINNVGJJNJFDN-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 410.46, ALogP 4.77, HBA 3, HBD 2, PSA 64.35, QED 0.59
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@@](F)(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: INAVYUWHDZMESX-VJDHNPKBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells incubated for 10 mins in presence of acetylcholine by inositol 1-phosphate accumulation assay
Measurement: IC50 = 14.62 nM (pChEMBL 7.829999923706055)
Descriptors: MW 321.35, ALogP 1, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): c1ccc(-c2cc3c(NCC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: YEAHBXMJOHNFGR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.38, ALogP 3.46, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CCC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: PGDIYOJSLLUWMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: VCUSFEPDEQONLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 21.34 nM (pChEMBL 7.670000076293945)
Descriptors: MW 533.68, ALogP 7.42, HBA 5, HBD 3, PSA 91.93, QED 0.16
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: CWQFMCXAZSVZEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 235.25, ALogP 1.46, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(C)N1CCN(C(=O)CN2C(=O)CCc3cc(-c4ccc5nnc(C(F)(F)c6ccc7ncccc7c6)n5n4)ccc32)CC1
InChIKey: IYYAFBAWJOSYFW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 610.67, ALogP 4.31, HBA 8, HBD 0, PSA 99.83, QED 0.28
Compound (SMILES): CCOc1cc(CN2CCC(Oc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: IBCNKYRERRYWKO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 493.58, ALogP 6.03, HBA 5, HBD 1, PSA 68.23, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: QURLLKLSIZBPAL-OHCABJLWSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1606.71
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: UGONLUYNPHHICY-RBUXLWMHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.5, ALogP 2.63, HBA 7, HBD 1, PSA 128.14, QED 0.18
Compound (SMILES): Cc1ccc(OC2CN(C(=N)N)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: LNWOHBCBKQORPG-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.5, ALogP 3.6, HBA 3, HBD 3, PSA 91.44, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OCC(C)(C)O)nc(N2CCOCC2)c1
InChIKey: IXUYHXBJVDTMMA-IBGZPJMESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 536.6, ALogP 4.85, HBA 6, HBD 2, PSA 87.16, QED 0.53
Compound (SMILES): Clc1ccc(C[C@H]2CCCN2C2CCN(c3ccccn3)CC2)cc1
InChIKey: XCVVDQHGTQAUAD-HXUWFJFHSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 355.91, ALogP 4.41, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: CCHIQEGFNUSYAV-IPURPJBVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1430.16
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2cnn(CCO)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: RVLQKMWRIFQYBM-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 454.29, ALogP 3.44, HBA 6, HBD 4, PSA 112.04, QED 0.41
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(CC(F)(F)F)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: WCPOPDNPSOIAQP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 708.83, ALogP 5.76, HBA 8, HBD 2, PSA 104.6, QED 0.23
Compound (SMILES): CS(=O)(=O)COc1cncc(C2COc3c(C#N)cccc3O2)c1
InChIKey: XFZNIDCVSQYFLU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 346.36, ALogP 1.85, HBA 7, HBD 0, PSA 98.51, QED 0.83
Compound (SMILES): C[C@@](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCCNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1nc(N)sc1Cl)(C(=O)O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CNIRILQPOFNWRF-BGNMFLSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by whole cell Qpatch assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 803.6, ALogP 2.47, HBA 14, HBD 7, PSA 254.07, QED 0.05
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(-c2ccccn2)c1
InChIKey: KLXCTFPSWCKOPY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 4.67, HBA 4, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C
InChIKey: XCHJUIOUOBSFBF-QIKUIUABSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 207.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 622.77, ALogP 4.69, HBA 8, HBD 5, PSA 139.71, QED 0.15
Compound (SMILES): CN(c1cccc(Cl)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: VVNDQZJLOTZKLW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 342.18, ALogP 3.4, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): O=C(NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2)c1cc2ccc(Cl)cc2cn1
InChIKey: DTGCGGXREHUWRH-APIAWQDPSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 478.86, ALogP 4.66, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: MACKILMKWMEVGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 627.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.51, ALogP 5.37, HBA 2, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CNC4)c3c2)CC1
InChIKey: UTVUUDFRSZJDQW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 542.64, ALogP 4.5, HBA 7, HBD 3, PSA 77.04, QED 0.28
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccccc2O)c1
InChIKey: NXVFIJBVJWUQAN-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.48, ALogP 4.2, HBA 4, HBD 3, PSA 84.58, QED 0.56
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(F)c(F)cc1CN3
InChIKey: RYAXXHHLGQFLTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 471.56, ALogP 3.73, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): CN1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCCC5)ccc4[C@H]3CC[C@@]21C
InChIKey: VNBSAYRFSTXGPS-XPGKHFPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 396.62, ALogP 5.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: UWKUSUWZOFGFFG-DHDCSXOGSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 44730 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.81, ALogP 4.48, HBA 5, HBD 0, PSA 80.52, QED 0.45
Compound (SMILES): CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: YATFILGBMGSWTE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 225.25, ALogP 2.46, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: YGFLXBAEGDNZNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.59, ALogP 1.66, HBA 7, HBD 3, PSA 159.76, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C[C@H]4OCCO[C@@H]4C3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: LIETXPHJYADZRQ-DHIUTWEWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 559.58, ALogP 2.29, HBA 11, HBD 2, PSA 140.27, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)F)c3)ccc12
InChIKey: LECHLXCQZIFYMJ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 388.37, ALogP 4.55, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc2c(c1)OCCO2
InChIKey: SUISJVXOLCYINB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 295.3, ALogP 2.59, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UEQVXEFRAIHLCM-QPBVPUHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1191.41
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cc2ccccc2[nH]1
InChIKey: AFCRNXGYXSHAPP-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.43, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.53
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)NC2CC2)c1O
InChIKey: MSDRGWXLAZULOO-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 397.56, ALogP 5.74, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3ccccc3F)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HKWZDTHGWNFCIQ-DWYOWBJJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 15.57 nM (pChEMBL 7.809999942779541)
Descriptors: MW 646.89, ALogP 6.56, HBA 6, HBD 3, PSA 98.58, QED 0.3
Compound (SMILES): COc1cccc(Nc2cccc(Cl)c2-c2ccccc2)c1C(=O)O
InChIKey: YEKGJZULZAVVIY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 353.81, ALogP 5.46, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSSCCOC(=O)C1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JSWQBEGLOPEGLA-SRMPDBEASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to human HER2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 3471.99
Compound (SMILES): Cc1ccccc1-n1c(CBr)nc2c(sc(=S)n2-c2cccc(Cl)c2)c1=O
InChIKey: KIYVHINRLSSFJW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 478.82, ALogP 5.82, HBA 6, HBD 0, PSA 39.82, QED 0.27
Compound (SMILES): NC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: COOYNHCRBYHLOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 632.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.37, ALogP 1.12, HBA 6, HBD 2, PSA 142.69, QED 0.64
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CN(C(=O)OC(C)(C)C)C4)c3c2)CC1
InChIKey: HPUJJONLSPQCCL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 642.76, ALogP 6.14, HBA 8, HBD 2, PSA 94.55, QED 0.22
Compound (SMILES): c1cn2c(n1)CN(C1CCOCC1)c1nc(Nc3ccc4nccnc4c3)ncc1-2
InChIKey: HAVIHLLQYMDZMO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.45, ALogP 2.85, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3ccccc23)c2ncnc(N)c12
InChIKey: AHNRUOPNKLYKBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.42, ALogP 3.06, HBA 8, HBD 1, PSA 100.33, QED 0.52
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: UMPDQDJFCAUDKU-NSCUHMNNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.43, ALogP 3.37, HBA 4, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(OS(=O)(=O)F)cc2)cc1)C(=O)O)C(=O)O
InChIKey: KJPOHYYJMYMJFR-MQDBWYGVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA using Ac-Asp-Glu as substrate incubated for 1 hr by microplate reader based analysis
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1110.09
Compound (SMILES): O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: XMABALKLBVDHMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 510.16 nM (pChEMBL 6.289999961853027)
Descriptors: MW 428.54, ALogP 5.58, HBA 4, HBD 3, PSA 79.04, QED 0.34
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: WJHVUDTYEXHEQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 297.19 nM (pChEMBL 6.53000020980835)
Descriptors: MW 474.58, ALogP 6.49, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC(C)(C)C)cc2)cc1
InChIKey: VIFZEOAIVZEXOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.43, ALogP 4.82, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: PKPWASZPZUZRJC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.9, ALogP 3.08, HBA 6, HBD 1, PSA 100.1, QED 0.65
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CCOCC4)ccc3c2O)cc1
InChIKey: LFPWGXGGSSZTIU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.42, ALogP 1.97, HBA 7, HBD 2, PSA 111.37, QED 0.7
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2OCc2ccccc2)c(N)n1
InChIKey: PXGXXVJVCZAULK-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 380.41, ALogP 2.21, HBA 8, HBD 3, PSA 156.21, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)Nc1cccc(N2CCOCC2)c1
InChIKey: GFPIEHFHNIDHLK-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.56, ALogP 5.18, HBA 6, HBD 5, PSA 122.99, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1ccnc(C)c1n2CCN(C)C.O=C(O)/C=C/C(=O)O
InChIKey: WJAYMIMRYWPCDK-WLHGVMLRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate incubated for 60 mins in presence of ATP by ADP-glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.07, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)n(C)n1)B(O)O
InChIKey: QASZSUHJRJBQOC-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 11164 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.23
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3CCOC)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QDRNHWMLIQJFMI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 601.75, ALogP 4.2, HBA 8, HBD 2, PSA 110.59, QED 0.28
Compound (SMILES): CC(C)c1cc(OCC2CCC2)c(I)cc1Oc1cnc(N)nc1N
InChIKey: RZNZNJGCSRULMD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 454.31, ALogP 4.34, HBA 6, HBD 2, PSA 96.28, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)NC)c1O
InChIKey: RUWQQUUDBBSDHJ-ZWKOTPCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.52, ALogP 5.21, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: LHPYNLCKOHGCPW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 342.18, ALogP 3.4, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): Cn1cnnc1C[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C#N)C1
InChIKey: PRAGLZDOKMRNKO-UWELNFAVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.4, ALogP 3.6, HBA 5, HBD 1, PSA 87.36, QED 0.71
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(CC#N)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: DWTIXTLJRRZADG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 665.84, ALogP 4.72, HBA 9, HBD 2, PSA 128.39, QED 0.25
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc(F)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: CAUAYJHHYXBYOG-ZPXGPAEQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.42, ALogP 4.22, HBA 4, HBD 0, PSA 52.6, QED 0.44
Compound (SMILES): O=C(CS)Nc1ccc(Cn2c3c(c4ccccc42)CS(=O)(=O)CC3)cc1
InChIKey: FOMVOIXTBFMCLR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.52, ALogP 3.03, HBA 5, HBD 2, PSA 68.17, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cccc(Cl)c3)ccc2C)no1
InChIKey: UGJRDAKQRGBYNS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.81, ALogP 4.45, HBA 4, HBD 2, PSA 84.23, QED 0.71
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C2CCN(C4COC4)CC2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: AZUXLFFTHNMBMK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 682.87, ALogP 4.59, HBA 9, HBD 2, PSA 113.83, QED 0.27
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1
InChIKey: GYVDEHNBSMBGIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 467.55, ALogP 2.48, HBA 6, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): CN(Cc1cccc(O)c1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: JKBKODGONYAHOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.48, ALogP 4.91, HBA 4, HBD 2, PSA 57.5, QED 0.47
Compound (SMILES): COc1nc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CNC1
InChIKey: RQGZYEMZDHPFOM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.44, ALogP 3, HBA 4, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(C)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: WVWHBGSANZTYCZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.43, ALogP 4.67, HBA 8, HBD 1, PSA 112.3, QED 0.36
Compound (SMILES): Cc1cccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c3nccn3c2)c1
InChIKey: YJMJIFFMAKZRHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 400.44, ALogP 3.36, HBA 5, HBD 3, PSA 95.73, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccc(CNC(=O)c4cccnc4)cc3)oc2c1.Cl
InChIKey: ZCGVORIOHOIPBC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.39, ALogP 4.13, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: KAFXQABYZIUHHV-RIKPAVIRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 1137.33
Compound (SMILES): CCOc1nc(Cl)cc2nn(CCC(=O)NO)cc12
InChIKey: YOUFYEPQXFSACL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 284.7, ALogP 1.38, HBA 6, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AZTSWZHSKCVVBD-WXRQXTPFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 3395.7
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: PNNBPUDOQRZEIT-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 484.57, ALogP 3.82, HBA 8, HBD 0, PSA 87.19, QED 0.52
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccncc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: KJSLECRNQPDSGI-MKNDXRCBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 902.49, ALogP 7.82, HBA 9, HBD 4, PSA 166.21, QED 0.13
Compound (SMILES): FC(F)(F)c1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: ZFBCFFDWVVZONT-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 486.49, ALogP 4.63, HBA 7, HBD 0, PSA 71.29, QED 0.54
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(N5CCC(N(C)C)CC5)nc4)cc3c21
InChIKey: CKORAFZQPJNRPN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.57, ALogP 4.2, HBA 7, HBD 0, PSA 59.19, QED 0.45
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: MCBQZMUJQGHNMD-IRJFHVNHSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 489.02, ALogP 5.04, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): O=C(CO)N1CC[C@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-NRFANRHFSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): CC(C)(CCC(=O)NCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: FAJZFSMHQFCKIQ-FCKYKTSTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 904.03, ALogP 0.89, HBA 11, HBD 7, PSA 278.46, QED 0.07
Compound (SMILES): Cc1cccc(C)c1N1CCC(n2c(=O)n(Cc3ccccc3)c3ccccc32)CC1
InChIKey: KOHZSPRJJQSQQJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 7127 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.55, ALogP 5.31, HBA 4, HBD 0, PSA 30.17, QED 0.46
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2ccc(OC)c(CC(=O)O)c2n1
InChIKey: WJTLNEHIFIWCDA-KUNJGFBQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 582.57, ALogP 2.95, HBA 10, HBD 1, PSA 170.87, QED 0.26