lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: BZQVZMJABVBOEK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 288.18, ALogP 1.74, HBA 2, HBD 3, PSA 59.35, QED 0.79
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)n[nH]1
InChIKey: KDKOAASLSAXLGH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.57, ALogP 4.14, HBA 8, HBD 3, PSA 111.72, QED 0.49
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccsc34)cc2)CC1
InChIKey: NPLHHQHEODJUBY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): COc1ccc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ccnc2c1
InChIKey: MNEHWKJRRXJZJT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 458.52, ALogP 3.79, HBA 7, HBD 3, PSA 104.4, QED 0.39
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)ccc1Cl
InChIKey: CQPHYXMSQRFAOV-XUZZJYLKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 610.46, ALogP 6.06, HBA 7, HBD 3, PSA 113.6, QED 0.31
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCCCC1)C3
InChIKey: VCVYNWOVUBQTKZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 487.67, ALogP 5.7, HBA 6, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: FJGHRYWGHDHAQK-GHRODQMOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1429.7
Compound (SMILES): CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccccc2)C1
InChIKey: ZJYJXUJUQQPMJB-KGLIPLIRSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.84, ALogP 2.33, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): N#C/N=C(\NCCC12CC3CC(CC(C3)C1)C2)NCc1ccccc1
InChIKey: PRHJXAIBSLOOFP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.48, ALogP 3.81, HBA 2, HBD 2, PSA 60.21, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCCO2
InChIKey: PXQJCLGANCAZFX-SSDVNMTOSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 364.32, ALogP 3.63, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): COc1ccc(N(C)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KNKGXDUKUWVGRE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK2 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.29, ALogP 2.38, HBA 4, HBD 2, PSA 70, QED 0.9
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)noc2C(F)(F)F)c(F)c1
InChIKey: CLSHJWFHBRVKPA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 461.77, ALogP 5.89, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): CN1CCN(C(CO)Cc2ccccc2)CC1
InChIKey: KAFRFBDJOILROW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in yeast assessed as yeast growth restoration after 40 to 45 hrs in presence of galactose
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.34, ALogP 0.84, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CNCc1cc(C#N)cc(CCc2ccc3c(C)cc(N)nc3c2)c1.Cl.Cl
InChIKey: DODHQYYAUVVCHB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 74.73, QED 0.75
Compound (SMILES): CNC(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: QLAWAIJPXNKWGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Activity at SERT (unknown origin) assessed as release of [3H]HT
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 231.22, ALogP 2.5, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1cc(=O)n(C)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc12
InChIKey: WUCKMZXHDIJUHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): COC(=O)c1ccc(-c2cc(C#N)cc([C@@]3(C(C)C)C=C(N)Oc4n[nH]c(C)c43)c2)s1
InChIKey: FUAUWFCXVBXZTA-QHCPKHFHSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.52, ALogP 4.24, HBA 7, HBD 2, PSA 114.02, QED 0.59
Compound (SMILES): OC(c1cccnc1-c1ccccc1Cl)C(c1cccnc1)c1cccnc1
InChIKey: XSJFHFJEAPYHDH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.87, ALogP 5.06, HBA 4, HBD 1, PSA 58.9, QED 0.52
Compound (SMILES): CCCn1c(Oc2cccc(CC(=O)O)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: LNEMDKVGCTTZJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 3.61, HBA 6, HBD 2, PSA 110.1, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: OAGVGSHSICHXNR-OUZQGACWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1042.34
Compound (SMILES): CC(C)C[C@@H](N)Cc1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: OBUMOLLXBZGTPS-GFCCVEGCSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 327.35, ALogP 3.89, HBA 3, HBD 2, PSA 63.93, QED 0.85
Compound (SMILES): Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Oc4ccnc5c4ccn5C)cc3)c(C)cc2=O)c1
InChIKey: IOTYSUPLJNTOND-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 41.25 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.54, ALogP 5.09, HBA 7, HBD 1, PSA 91.04, QED 0.38
Compound (SMILES): COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: SGKJYFBLBQTTQE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measured after 30 mins by phosphor imaging method
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 437.53, ALogP 4.64, HBA 7, HBD 3, PSA 109, QED 0.39
Compound (SMILES): O=C(COC[C@H]1CC[C@H](COC(=O)N(c2ccc(O)cc2)c2ccc(Cl)cc2)CC1)NCCS(=O)(=O)O
InChIKey: VDVLNXJCVIQQEP-WGSAOQKQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 555.05, ALogP 4.15, HBA 7, HBD 3, PSA 142.47, QED 0.35
Compound (SMILES): CC(=O)Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: WVVLINPPZXEPNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 292.34, ALogP 3.2, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: USTXXAKVNIABFI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 573.7, ALogP 4.18, HBA 9, HBD 1, PSA 101, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1ccc(COc2ccccc2)cc1
InChIKey: NTVDFSZIHCPOCM-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of ELAV1 (unknown origin)-ARE TNFalpha complex formation after 20 mins by liquid scintillation counting method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 508.56, ALogP 5.04, HBA 9, HBD 3, PSA 153.25, QED 0.17
Compound (SMILES): Fc1ccc(-c2n[nH]c3cc(C(F)(F)F)ccc23)cc1F
InChIKey: MKOVVWJQLPYAMT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.21, ALogP 4.53, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1ccc[nH]1
InChIKey: LCYMZLZXIPGGPA-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1
InChIKey: SYXKVCNEOYJWTR-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate by ADP-Glo luminescence assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 409.46, ALogP 4.96, HBA 4, HBD 2, PSA 96.61, QED 0.49
Compound (SMILES): C#CCOC(=O)NCc1ccc(-c2ccnc(C)c2)c2cc(NC(=O)NCC)ncc12
InChIKey: XSEHYVUOJSOPPX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.47, ALogP 3.61, HBA 5, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): C=CC(=O)N1CCCC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: DIVGFMHEBBBJGH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 562.45, ALogP 4.02, HBA 9, HBD 1, PSA 107.81, QED 0.39
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the IDO1 inhibitory compounds provided herein at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid.To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the IDO1 inhibitory compounds provided herein. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(c2ccc(/C=C/C(=O)O)cc2)C(F)(F)F)cc1
InChIKey: SBEGDEXXUUFRSH-LHHJGKSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 481.51, ALogP 6.48, HBA 3, HBD 2, PSA 60.77, QED 0.41
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PSRISGPGJYHMPY-HSVGTTOUSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 864.07, ALogP 4.48, HBA 8, HBD 4, PSA 169.91, QED 0.23
Compound (SMILES): O=C1Nc2ccc(C(=O)NCCO)cc2/C1=C/c1ccc[nH]1
InChIKey: XOSREKCMQXUMLX-LCYFTJDESA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.31, ALogP 1.23, HBA 3, HBD 4, PSA 94.22, QED 0.64
Compound (SMILES): N=C(NO)c1cccc(C#Cc2c(N)ncc3ccc(Cl)cc23)c1
InChIKey: MEEQWGNELBPYHH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 2 hrs by Hotspot assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 336.78, ALogP 3.17, HBA 4, HBD 4, PSA 95.02, QED 0.24
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey: MCRHQPZNLHALQI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 587.6, ALogP 7.4, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc1ccccc1
InChIKey: MRXIGQWBTFIXAV-JDWSMFLASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 620.19, ALogP 5.52, HBA 5, HBD 3, PSA 113.6, QED 0.18
Compound (SMILES): O=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIKey: VWIWBLGYPPBMNB-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 338.39, ALogP 3.43, HBA 4, HBD 2, PSA 83.05, QED 0.55
Compound (SMILES): NC(=O)c1sc(Oc2ccccn2)c2c1CCc1cnsc1-2
InChIKey: VVABWBULVNCYQT-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.41, ALogP 3.26, HBA 6, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): N#Cc1cccc(Nc2cc(-c3ccccc3)nc3c2C(=O)NCC3)c1
InChIKey: CLUYXNZIBWJUIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 340.39, ALogP 3.65, HBA 4, HBD 2, PSA 77.81, QED 0.76
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1
InChIKey: AVMNWMSCOPMWAG-CLJLJLNGSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.59, ALogP 3.09, HBA 6, HBD 2, PSA 87.07, QED 0.53
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1)C(=O)O
InChIKey: GPMDDUDPGNYEJM-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by Lineweaver-Burk plot analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.64, ALogP 3.61, HBA 6, HBD 3, PSA 129.22, QED 0.29
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: ZRNOFVLNBAYQHX-DFBJGRDBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.7, ALogP 4.59, HBA 9, HBD 1, PSA 87.99, QED 0.36
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: IELLBVHKMZEJKJ-RUYXUALKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.39, ALogP 3.76, HBA 6, HBD 0, PSA 90.5, QED 0.48
Compound (SMILES): CCOC(=O)C1=NNc2ncnn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: YTISZAZCWSWLDT-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.2, ALogP 1.74, HBA 8, HBD 2, PSA 101.63, QED 0.55
Compound (SMILES): COc1ccc(CNc2nc(N)nc3[nH]c4ccc(O)cc4c23)cc1OC
InChIKey: QQXOSHNOICWNIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 365.39, ALogP 3.03, HBA 7, HBD 4, PSA 118.31, QED 0.43
Compound (SMILES): CS(=O)(=O)Oc1ccc(OCCc2ccc(C[C@H](SCCc3ccc(O)cc3)C(=O)O)cc2)cc1
InChIKey: PGZGQQFVPOZCAQ-VWLOTQADSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 13360 nM (pChEMBL 4.874000072479248)
Descriptors: MW 516.64, ALogP 4.32, HBA 7, HBD 2, PSA 110.13, QED 0.32
Compound (SMILES): CC(c1ccccc1)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: YSPRKABKBRUYOT-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.5, ALogP 3.16, HBA 4, HBD 1, PSA 61.34, QED 0.74
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@H](C)[C@H]3C)nccc2cc1C(N)=O
InChIKey: LJNLHXYPMKVXJQ-GPCCPHFNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 343.38, ALogP 1.49, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): CCn1c(C(=O)NCC(=O)O)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1
InChIKey: NWKNLBFKJNNSPQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of Fluormone VDR Red binding to human VDR LBD expressed in insect cells assessed as binding ability by fluorescence polarization assay
Measurement: IC50 = 85.66 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.62, ALogP 4.64, HBA 4, HBD 3, PSA 91.56, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CNc2cnc3ccccc3c2)cc1
InChIKey: JFFAUAFMHDJIGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: JBFLNNJFYIKVDD-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 693.18, ALogP 6.76, HBA 7, HBD 2, PSA 140.41, QED 0.11
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
InChIKey: GYCJIBKTQHKMIU-QHCPKHFHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.79, ALogP 3.2, HBA 12, HBD 2, PSA 128.05, QED 0.29
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2
InChIKey: MMBBPJLSDMRDON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 535.55, ALogP 3.47, HBA 6, HBD 5, PSA 127.76, QED 0.3
Compound (SMILES): O=C1NC(=S)n2c1cc1ccc(-c3ccccc3)cc1c2=O
InChIKey: NBHGFMOPRHKTKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 306.35, ALogP 2.54, HBA 4, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
InChIKey: GALPMNRASSAHEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 421.95, ALogP 2.63, HBA 6, HBD 0, PSA 69.64, QED 0.76
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2cccc(N3CCCC3=O)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: ZOFNGXZBQPBJGF-WNCULLNHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 645.08, ALogP 5.22, HBA 8, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): COc1ccc(F)c(N2CC[C@H](COc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)C2)c1
InChIKey: UCQVDWCTFVSWTD-YQVWRLOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 496.5, ALogP 4.97, HBA 5, HBD 1, PSA 62.24, QED 0.52
Compound (SMILES): Cn1nc(O)c(C(=O)Nc2c(F)cc(-c3ccccc3)cc2F)n1
InChIKey: HUJQSAKTUXCPRT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.29, ALogP 2.72, HBA 5, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C(F)(F)F)o2)c1
InChIKey: RYXKZJIRTNQUKS-PDGQHHTCSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 484.39, ALogP 4.78, HBA 6, HBD 1, PSA 109.41, QED 0.41
Compound (SMILES): OCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: FOBRPXRJBHDKKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 398.44, ALogP 4.96, HBA 3, HBD 3, PSA 77.59, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(F)c(NCc2ccccc2)c1
InChIKey: PLLUTBVOQHGCEM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 260.27, ALogP 2.56, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CC1COCCN1Cc1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C)c2)cc1
InChIKey: BSOKQZFUZVLTAW-VMPITWQZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.51, ALogP 3.35, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CCNc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: KIBDZBXFNYGLIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 292.39, ALogP 3.72, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
InChIKey: RPVVEDPVHXGJJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 570.66, ALogP 6.78, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): Cl.NCc1ccc(-c2ccoc2)c(Cl)c1
InChIKey: HJKLCPDUWBNRNR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC
Measurement: Kd = 520000 nM (pChEMBL 3.2799999713897705)
Descriptors: MW 207.66, ALogP 3.06, HBA 2, HBD 1, PSA 39.16, QED 0.82
Compound (SMILES): O=C1COC(c2ccc(/C=C/c3cccc(Cl)c3)cc2)=NN1
InChIKey: BHBCCGKLOVGWRQ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 312.76, ALogP 3.32, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CCC(=O)NC[C@@H]1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: FWZQGGROPIVBIZ-PXNSSMCTSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 293.41, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: JHCGWQGKIHGVDU-KDURUIRLSA-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 incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 514.63, ALogP 3.64, HBA 9, HBD 1, PSA 106.81, QED 0.44
Compound (SMILES): N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CC(=O)O)nc12
InChIKey: HZSGYGFOUDGOKL-INIZCTEOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.46, ALogP 2.67, HBA 8, HBD 3, PSA 135.65, QED 0.56
Compound (SMILES): CN(C)CCCC1(c2cccc3ccccc23)OCc2cc(C#N)ccc21
InChIKey: AAWULYVNLMFIDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.47, ALogP 4.83, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(Br)cc3)ccc2n1
InChIKey: NIQNPEXVGMJLAR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.22, ALogP 2.74, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5OC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: YAQMSMBEUFHGLI-BJWOPKJYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from recombinant rat His-tagged/GST-fused androgen receptor LBD expressed in baculovirus expression system measured after 1.5 hrs by fluorescence polarization assay
Measurement: IC50 = 47610 nM (pChEMBL 4.320000171661377)
Descriptors: MW 409.57, ALogP 5.5, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1-c1ccc(F)c(Cl)c1
InChIKey: UTLUVBFDDDRHRZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 491.35, ALogP 5.16, HBA 6, HBD 3, PSA 108.72, QED 0.28
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)cc(C(F)(F)F)n1
InChIKey: OHENHCHUNPWCKA-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.83, ALogP 3.43, HBA 6, HBD 0, PSA 81.92, QED 0.58
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cccc(C(F)(F)F)c3)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: CEJFTLUOVVPOHT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 29.31 nM (pChEMBL 7.53000020980835)
Descriptors: MW 496.89, ALogP 7.58, HBA 2, HBD 1, PSA 37.91, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(C(F)(F)F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HEFNTFYNXDZMMG-PMDSDZCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.51, ALogP 4.24, HBA 5, HBD 2, PSA 70, QED 0.62
Compound (SMILES): O=C(COc1cc2[nH]c(C(=O)N[C@H](CO)c3ccc(C(=O)O)cc3)cc2cc1Cl)NCCO
InChIKey: XGDHHSGGMJZWOE-GOSISDBHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Binding affinity to PHGDH (unknown origin) by SPR assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.89, ALogP 1.47, HBA 6, HBD 6, PSA 160.98, QED 0.26
Compound (SMILES): NNC(=O)Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: RTXWFIFRWIKVQO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 299.16, ALogP 2.21, HBA 4, HBD 2, PSA 72.94, QED 0.52
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ccnc2cc1C(N)=O
InChIKey: IUEIQDIJUPIDTQ-VIFPVBQESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-Elmer) platform, with the human IRAK4 FL (Full Length) construct to characterize IRAK4 inhibitor and control compounds at 0.6 mM ATP (KM). The final amount of enzyme in the assay is 0.1 nM IRAK4 FL, final concentration of substrate is 50 nM, and final concentration of DMSO is 2.5%.The test compound was solubilized in DMSO to a stock concentration of 30 mM. The dose response plates were prepared with a 4 mM primary compound concentration, and then diluted in DMSO in a four-fold series for a total of 11 data points. Compounds were prepared as a 40-fold multiple of the final in-assay concentration.To begin the assay, 19 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 0.21 nM Full-length phosphorylated recombinant human IRAK4 (GenBank ID AF445802) were aliquoted into Ultra-Clear Polypropylene, 384-well, U-Bottom Plates (Corning Life Sciences). 1 μL of test compound from the dose-response plate was added to the reaction mixture and incubated for 20 minutes at room temperature. Then 20 μL of 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, and 100 nM ERM-biotinylated peptide (AGAGRDKYKTLRQIR) was added to start the reaction. The reaction was incubated for 60 minutes at room temperature and stopped by the addition of 20 μL 0.3M EDTA.50 μL of the reaction mixture was transferred to a streptavidin coated detection plate (DELFIA streptavidin coated plates, 384-well, white plates, Perkin-Elmer Life Sciences) and incubated for 30 minutes at room temperature. The plates were washed 4× with 75 μL per well of PBS containing 0.05% Tween-20. Plates were then incubated with 50 μL per well of antibody cocktail of Anti-pERM antibody at 0.125 μg/mL (Cell Signaling Technology), plus Anti-Rabbit IgG EuN1 at 0.25 ug/ml (Perkin-Elmer Life Sciences) in a solution of 10 mM MOPS pH=7.5, 150 mM NaCl, 0.05% Tween-20, 0.02% NaN3, 1% BSA, 0.1% Gelatin for 45 minutes. The plates were washed 4× with 50 μL per well of PBS containing 0.05% Tween-20. Then 50 μL per well of DELFIA Enhancement Solution (Perkin-Elmer Life Sciences) were added to the plate and then read on an EnVision Model 2103 using a 340 nm excitation wavelength and a 665 nm emission wavelength for detection.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 315.33, ALogP 1, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cscn1
InChIKey: SFUTYCMSVAKVAI-KTAJNNJTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 228.32, ALogP 1.63, HBA 5, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN(C)CCO)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DVUUYTUKCBSKDI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 587.61, ALogP 3.26, HBA 9, HBD 3, PSA 142.98, QED 0.24
Compound (SMILES): Cc1cc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: BTDDZFGJYLEFIL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.61, ALogP 3.11, HBA 10, HBD 3, PSA 150.27, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: QRNARETZUBLMFL-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation using 3-phosphoglycerate as substrate in presence of NAD+ by resorufin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: STRDHBVHNPBKSI-TUWKVOSSSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1488.8
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)ncc2Cl)c1
InChIKey: DBQATJXWBODYOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 551.03, ALogP 5.55, HBA 8, HBD 4, PSA 134.34, QED 0.19
Compound (SMILES): CCN(CC(C)O)c1ccc(Br)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: DDTXRJJUOZPVTA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.82, ALogP 5.26, HBA 6, HBD 2, PSA 62.55, QED 0.48
Compound (SMILES): CC(C)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: UCWKWRGXGSXQND-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.43, ALogP 1.81, HBA 4, HBD 1, PSA 61.34, QED 0.93