lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OC(C)(C)C(=O)N3)n1
InChIKey: NYVKQGGYKMFLGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.44, ALogP 3.42, HBA 7, HBD 2, PSA 111.03, QED 0.66
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)N1CCC(Cc2ccccc2F)CC1
InChIKey: DFAOZMMVNJTGGG-QGZVFWFLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 330.41, ALogP 1.9, HBA 3, HBD 2, PSA 75.01, QED 0.88
Compound (SMILES): CCCN(CCC)c1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: RVYPSPYUAXYOHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 505.54, ALogP 4.36, HBA 6, HBD 3, PSA 99.49, QED 0.38
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1C1CCCC1
InChIKey: DBKUVNSQKRRMGW-UHFFFAOYSA-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 fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 338.36, ALogP 3.3, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CC1CN(C(=O)OCc2ccccc2)C1
InChIKey: NSWAFXVCAONKBI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 2817 nM (pChEMBL 5.550000190734863)
Descriptors: MW 545.6, ALogP 3.19, HBA 9, HBD 2, PSA 146.6, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2csc(-c3cc(OC)cc(OC)c3)n2)c1
InChIKey: LCIXINWVKDXOGZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 357.43, ALogP 4.51, HBA 6, HBD 0, PSA 49.81, QED 0.65
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(O)cc2C(=O)NCc2ccc(C(=O)O)cc2)c(Cl)c1Cl
InChIKey: JQJVFMZSQGIVLP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 462.29, ALogP 4.22, HBA 4, HBD 5, PSA 131.52, QED 0.35
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: WKXCQZQWHUTWSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): CS(=O)(=O)NCCOc1cc(C#N)c2c(c1)CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: REMFYECIOFGXBB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 570.63, ALogP 0.93, HBA 10, HBD 3, PSA 171.98, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1CNn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S
InChIKey: AIVLJJYEPRMDKZ-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 402.48, ALogP 4.72, HBA 5, HBD 3, PSA 82.94, QED 0.41
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C/C1=C\N1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: QHSSVAFDQVBZGK-LIGKVRMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 593.6, ALogP 5.49, HBA 5, HBD 1, PSA 50.26, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(N)=O)cc3)nc(Oc3c(Cl)cccc3C(F)(F)F)n2)cc1
InChIKey: SFURDDZWFHOSNG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.88, ALogP 5.85, HBA 7, HBD 2, PSA 112.25, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)NC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: ZZSYVPYRMGUZCR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.52, ALogP 4.77, HBA 3, HBD 3, PSA 80.71, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@@H](C2CCCC2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UQXUPSPVDOQODL-IYOWLYRDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1105.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)ccc3o2)cn1
InChIKey: DTQIUUDYANGYMW-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 567.66, ALogP 3.59, HBA 8, HBD 3, PSA 142.2, QED 0.24
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cc(-c3ccc(C(F)(F)F)cc3)n(C)n1)C2
InChIKey: LFVVNAYGESKLNE-OSYLJGHBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.45, ALogP 3.85, HBA 4, HBD 1, PSA 50.16, QED 0.84
Compound (SMILES): CN1Cc2c(ccc3c2CCCN3c2n[nH]c3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc23)C1=O
InChIKey: LQIBMFHYXNHRFM-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.64, ALogP 3.87, HBA 7, HBD 2, PSA 107.27, QED 0.41
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc3c(cc12)n(C)c(=O)n3C(C)C
InChIKey: MOMAMGKWTZLCAU-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.51, ALogP 4.43, HBA 7, HBD 2, PSA 84.97, QED 0.45
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CNTAYVQMAQNIOH-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 620.92, ALogP 7.06, HBA 6, HBD 2, PSA 113.45, QED 0.19
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cc(Cl)c(Cl)s4)CC3)ncnc12
InChIKey: VPISKZOVMHCSHT-LBPRGKRZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.51, ALogP 4.17, HBA 8, HBD 1, PSA 78.43, QED 0.54
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: QATIZTLQXHYBTO-LWHGMNCYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 509.38, ALogP 3.92, HBA 6, HBD 2, PSA 68.18, QED 0.56
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(OC)cc2OC)c(OC)c1
InChIKey: JFSQUNYISQROTR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QYKYNVYMCSJIJB-RXVVDRJESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.51, ALogP 2.39, HBA 5, HBD 2, PSA 125.52, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-n4nc(N)c5ccccc54)c4cc[nH]c4n3)cc2Cl)CC1
InChIKey: WSTSQMPETZRBAE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.97, ALogP 4.03, HBA 8, HBD 3, PSA 103.92, QED 0.36
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4sccc4c3)c(=O)c2cc1OC
InChIKey: OIOHQYKUQQCMTG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.54, ALogP 4.85, HBA 6, HBD 0, PSA 60.77, QED 0.45
Compound (SMILES): CC(C)CCC(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: ARHVWSLEQUWTGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 3923 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.5, ALogP 3.79, HBA 4, HBD 3, PSA 89.7, QED 0.61
Compound (SMILES): C1=C(c2n[nH]c3ccccc23)CNCC1
InChIKey: UQGCMOHWSAZKFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 199.26, ALogP 1.94, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): O=C(NCc1ccc2[nH]cc(Cl)c2c1)N1CC(COc2ccc(C(F)(F)F)cc2)C1
InChIKey: UIKGGJKINLNGEQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.85, ALogP 5.06, HBA 2, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(Cc1n[nH]c(=S)n1C)OCC3
InChIKey: BWZBEQCDYQHUGS-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 356.49, ALogP 3.94, HBA 4, HBD 2, PSA 58.63, QED 0.7
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnc2)cc1=O
InChIKey: FGCCTMXHTZVEGP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 548, ALogP 3.86, HBA 10, HBD 1, PSA 118.09, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)c1cccc2ccccc12
InChIKey: FNHRURUEWQNWRF-FOIQADDNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 3.59, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3cncc(C4=CCCCC4)c3n2)cc1
InChIKey: LRCIGXRBTVARLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 571.66, ALogP 6.16, HBA 9, HBD 2, PSA 143.25, QED 0.19
Compound (SMILES): O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(OCc3ncsc3C(F)(F)F)c2)c(=O)n(-c2cccnc2)c1=O
InChIKey: AKWSZAUESGLDTH-UHFFFAOYSA-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 using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 573.94, ALogP 4.45, HBA 9, HBD 1, PSA 111.87, QED 0.32
Compound (SMILES): CCCCCCCCCCc1ccc(-c2cn(CC)c(CCCN)n2)cc1.Cl
InChIKey: ICRJUOPKZASPRA-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate transporter SPNS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVW8
Assay: Inhibition of Spns2 in human HeLa cells decrease in extracellular S1P level by LC/MS method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.6, ALogP 6.14, HBA 3, HBD 1, PSA 43.84, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
InChIKey: OJCRNHCUTYXXFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 698.76, ALogP 3.32, HBA 12, HBD 1, PSA 144.55, QED 0.22
Compound (SMILES): O=C(NC1CCCc2c1[nH]c1ccc(F)cc21)[C@@H]1C=CCN1
InChIKey: CRNNFNJEUSRISP-LOACHALJSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 15N-labeled recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by saturation transfer difference HSQC NMR analysis
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 299.35, ALogP 2.33, HBA 2, HBD 3, PSA 56.92, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)c1ccc(C)cc1
InChIKey: NGPUFJDKNODJQI-IHWGESPNSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 408.41, ALogP -1.32, HBA 7, HBD 6, PSA 165.42, QED 0.32
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN4CCCC4)nc3F)cc2n1
InChIKey: VIHTXBTZCMHDHP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.56, ALogP 4.25, HBA 6, HBD 1, PSA 83.48, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(N4CCOCC4)c(Cl)c3)c2)cc1
InChIKey: SCCJOEOENYEKKI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 466.93, ALogP 3.29, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): O=C1/C(=C/c2n[nH]c3ccccc23)NC(=S)N1C1CC1
InChIKey: BZRMGZLOJDWWFU-GHXNOFRVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 284.34, ALogP 1.78, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)C1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C1
InChIKey: GTPJGYNEZDPIPS-FXLJKERUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 735.88, ALogP 4.46, HBA 5, HBD 3, PSA 127.92, QED 0.21
Compound (SMILES): CC(NC(=O)c1cc2nc(N(C)C)n(-c3ccc(Br)cc3)c2s1)c1ccccn1
InChIKey: GEZFEGZKOFUYHY-UHFFFAOYSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP (unknown origin) incubated for 24 hrs by Promega Dual-Luciferase Reporter Assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.4, ALogP 4.8, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): O=C(O)[C@H]1CCCCN1Cc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: SXADYWWFEPBQLB-RUZDIDTESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 465.56, ALogP 4.83, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): O=C(Nc1ncsc1C(=O)NCc1ccc(F)cc1F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JKIDBGNWXBSMBC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.27, ALogP 4.62, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4c(C)cccc4[nH]3)[nH]n2)cc1Cl
InChIKey: OJRHOWGKTPVBGU-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.18, HBA 4, HBD 3, PSA 95.69, QED 0.49
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(F)c3cccnc23)cn1
InChIKey: FVPJTKHMUKHCBG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cc1ccncc1
InChIKey: LMEZSWOUANEVQS-IMJJTQAJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 275.39, ALogP 3.63, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(Br)cc(/C=C/C(=O)O)c2)cc1
InChIKey: LUHOWDOZEPLOLS-VOTSOKGWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.23, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=c1[nH]c(-c2ccc(F)c(F)c2)nc2cc(O)c(O)c(O)c12
InChIKey: DIGLFHOHTJYEQB-UHFFFAOYSA-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 fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 306.22, ALogP 1.99, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(C)cc34)C(=O)NC2=O)cc1
InChIKey: YTMITAIAXNUMQA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)O)cc2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIKey: NQQXXCCXXHUNOC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 508.4, ALogP 7.71, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CC(C)(C)n1nc(-c2nc3cc(Br)ccc3[nH]2)cc1-c1ccco1
InChIKey: HZKIYMHQHXCPFQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 45.72 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.26, ALogP 5.2, HBA 4, HBD 1, PSA 59.64, QED 0.52
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCOCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: QFKHYTSJLGIBEQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 541.56, ALogP 3.02, HBA 9, HBD 2, PSA 107.07, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(O)cc3)cs2)c(OC)c1
InChIKey: HEJLHRSYTRXIQY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.38, ALogP 4.2, HBA 5, HBD 1, PSA 51.58, QED 0.78
Compound (SMILES): C[C@@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(C2CCOCC2)n1
InChIKey: CFZOICGYBKAMBW-TXEJJXNPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.46, ALogP 2.96, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): Cc1cc(Oc2ccnc(NC3CCN(C(=O)c4cc5cc(NS(C)(=O)=O)ccc5[nH]4)CC3)n2)cc(C)c1Cl
InChIKey: DPIXXUFMCVLGQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 569.09, ALogP 5.11, HBA 7, HBD 3, PSA 129.31, QED 0.28
Compound (SMILES): Cc1cc(F)ccc1NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VBCBBTPOKZSHIP-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.46, ALogP 1.12, HBA 10, HBD 4, PSA 153.34, QED 0.35
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3-c3ccc4ocnc4c3)cc21
InChIKey: INLSLMNIKNGMSN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.84, ALogP 5.93, HBA 3, HBD 1, PSA 63.33, QED 0.47
Compound (SMILES): Cc1cccc(-c2nc(N(C)c3ccc4ncsc4c3)c3ccccc3n2)n1
InChIKey: KTGASIOKTGKLLZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 5.38, HBA 6, HBD 0, PSA 54.8, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1
InChIKey: JIRRDWVYNXSGAW-WUXMJOGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 4.98, HBA 3, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CNc1ccc(CS(C)(=O)=O)cc1-2
InChIKey: WGFFFLRSLIQRNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 343.41, ALogP 2.07, HBA 5, HBD 2, PSA 83.44, QED 0.75
Compound (SMILES): CN(CC1CCCO1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: LRUNHIZEPNWUJG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 339.4, ALogP 2.13, HBA 6, HBD 2, PSA 87.16, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cccc(O)c1O)C2
InChIKey: XAJOKEWZSBSEAS-XYOKQWHBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.93, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1CN([11CH3])C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-JVVVGQRLSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAa alpha5 (unknown origin) assessed as inhibition constant
Measurement: Ki ~ 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccccc5)CC4)ncc3C2=O)C(=O)N1
InChIKey: QUCRCNJOUOTIKO-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.5, ALogP 2.22, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)O)c4)C3)c2)cc1
InChIKey: PAMJIRPWJDGAIF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.68, ALogP 6.29, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): Cc1nn(C2CC2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: UPEMQDNHVSBYSD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.28, HBA 6, HBD 1, PSA 80.48, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n([C@@H]3CC[C@H]3c3ccccc3)c(C)nc12
InChIKey: NAKMCKBVMCHZPI-OXJNMPFZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.39, ALogP 5.79, HBA 6, HBD 2, PSA 97.11, QED 0.34
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cc[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: LCBBWQKXELXIQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 449.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.41, ALogP 4.8, HBA 4, HBD 1, PSA 75.02, QED 0.53
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1NCCCNC(=O)c1ccc2ccccc2c1
InChIKey: LELXHXCQBYFSNL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 681.8, ALogP 3.53, HBA 11, HBD 4, PSA 170.66, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: NMJILYFXNANMKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.01, ALogP 5.23, HBA 7, HBD 2, PSA 97.84, QED 0.36
Compound (SMILES): Cc1cccc2c(=O)n(C)c3ccc(C(=O)Nc4ccc5[nH]c(CN6CCC[C@@H]6C)nc5c4)cc3c12
InChIKey: PLDQWOLBCFLKFJ-SFHVURJKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 479.58, ALogP 5.11, HBA 5, HBD 2, PSA 83.02, QED 0.35
Compound (SMILES): CN(C(=O)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1)c1ccccc1
InChIKey: YHLPIXATFAHNPC-VQTJNVASSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 320.44, ALogP 3.82, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cccn12
InChIKey: RXVYOMRLNIJOIU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in Il-1beta production preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.05, HBA 7, HBD 1, PSA 94.18, QED 0.78
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
InChIKey: VKIHBXFTEAZOLM-NPSGEOLXSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 961.16, ALogP 7.93, HBA 11, HBD 7, PSA 223.43, QED 0.05
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(C5CCCCC5)cc4)c3c2)cc1
InChIKey: PUDAQSRFCKWPFS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.64, ALogP 6.42, HBA 4, HBD 2, PSA 62.19, QED 0.32
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)CCCC3N(C)C(=O)OCc2ccccc2)CC1
InChIKey: KDUADFNRMKCTHC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): C[C@](O)(Cn1nc2ccc(C(F)(F)F)cc2n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LSDZZSRWZAMQBU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.33, ALogP 3.73, HBA 6, HBD 2, PSA 103.83, QED 0.58
Compound (SMILES): Oc1ccc2c(c1)sc1nncn12
InChIKey: IWIXTZQBCXYDRG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP4 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): O=C1C(Cl)=C(NCCC2(O)CCN(C(=O)C3CC3(F)F)CC2)C(=O)c2ncccc21
InChIKey: MFRUOYMNNALBDU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.85, ALogP 1.9, HBA 6, HBD 2, PSA 99.6, QED 0.73
Compound (SMILES): CCSc1ccc2c(c1)N(C(=O)CSC#N)c1ccccc1S2
InChIKey: GWVKMTNXKNUXCU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2641 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.51, ALogP 5.14, HBA 5, HBD 0, PSA 44.1, QED 0.56
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@](C)(O)CC2)s1
InChIKey: UMFSOVPVNJDBLM-RJSOSXLCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.56, ALogP 4.08, HBA 9, HBD 2, PSA 119.35, QED 0.53
Compound (SMILES): COc1cc(-c2cccc(NC(=O)c3ccc4[nH]ncc4c3)c2)cc(OC)c1OC
InChIKey: KAXJFSCDKJVHRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1
InChIKey: BKLFCBNKMMAHSZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using PP as substrate preincubated for 10 mins and followed by substrate addition and measured for 10 mins by microplate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.44, ALogP 3.45, HBA 5, HBD 2, PSA 88.91, QED 0.52
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1ccc(C(F)(F)F)cc1
InChIKey: ABKPLKHBQNAEIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.39, ALogP 4.94, HBA 3, HBD 1, PSA 45.48, QED 0.62
Compound (SMILES): Cc1nc(-c2cc(C#N)c3[nH]c(-c4ccccc4)cc3c2)sc1C(=O)O
InChIKey: XPLITXOWOAOJCH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 359.41, ALogP 4.84, HBA 4, HBD 2, PSA 89.77, QED 0.55
Compound (SMILES): O=c1[nH]cnc2cc([N+](=O)[O-])c(N3Cc4ccccc4C3)cc12
InChIKey: XQMKYZVISFTNOO-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.3, ALogP 2.35, HBA 5, HBD 1, PSA 92.13, QED 0.58
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1F
InChIKey: NRIAIJGGTLNYII-DNVCBOLYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 519.5, ALogP 4.13, HBA 5, HBD 2, PSA 100.21, QED 0.49
Compound (SMILES): Brc1cccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: CEFBRAVHEOXRPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 2376 nM (pChEMBL 5.619999885559082)
Descriptors: MW 443.37, ALogP 4.97, HBA 6, HBD 1, PSA 50.28, QED 0.56
Compound (SMILES): Cc1cc(N)nc2cccc(OCCOCCOc3cccc4nc(N)cc(C)c34)c12
InChIKey: CNCWZRMVWPQCTC-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.5, ALogP 4.04, HBA 7, HBD 2, PSA 105.51, QED 0.42
Compound (SMILES): Cn1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: UUCJTWORHFQUKV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 276.3, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): COc1cccc2nc(CCCN3CCC(c4ccccn4)CC3)sc12
InChIKey: QSXPHCNTIXEPIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)CC[C@H]1O
InChIKey: DFYGPYAOHYNYGG-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 408.29, ALogP 2.88, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): Cc1ccc(SCC2CCC(=O)NC2=O)cc1
InChIKey: MVIKRIPLXUENOJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.34, ALogP 2.14, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: FZTUHNHNMFXADS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 489.61, ALogP 3.95, HBA 9, HBD 1, PSA 97.94, QED 0.35
Compound (SMILES): CC#CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: HNDVXURJAZPLCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 491.56, ALogP 4.36, HBA 7, HBD 2, PSA 98.74, QED 0.41
Compound (SMILES): COc1ccc2sc3c(C)ccc(NC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: PCVVRUHQPLIQBB-LAUBAEHRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 422.59, ALogP 5.41, HBA 5, HBD 1, PSA 41.57, QED 0.57