lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIKey: HVZJCIZSFTWSMN-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.46, ALogP 3.14, HBA 7, HBD 2, PSA 123.19, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: QDNFQHRZXWGYKH-DGCLKSJQSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: FECGNZAYTJHJIY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRAF (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.65, ALogP 5.93, HBA 6, HBD 3, PSA 112.24, QED 0.23
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: VNCNIMOILJQAGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated JQ1 analog from recombinant His-tagged BRD9 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 58.1, QED 0.73
Compound (SMILES): CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: TZGRGSUVKBRDCV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in channel current at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.54, ALogP 4.15, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1cc(C=O)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: SPXYSXPNEVBBRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.44, ALogP 3.25, HBA 9, HBD 0, PSA 105.68, QED 0.21
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIKey: HVQSEOZJAAHXGL-BSXAWMFMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.43, ALogP 4.93, HBA 3, HBD 2, PSA 69.22, QED 0.43
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: CCQLYJZEWHWASR-LJQANCHMSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 566.63, ALogP 5.52, HBA 7, HBD 2, PSA 94.97, QED 0.29
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
InChIKey: DEHACTOQOBDPGQ-RQPXNKNVSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 443.85, ALogP 4.24, HBA 5, HBD 3, PSA 86.86, QED 0.34
Compound (SMILES): Cc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: XSUMFWATWKFKKX-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MCF7 cells assessed as down regulation of ERalpha after 18 to 24 hrs by Hoechst staining based cellomics arrayscan analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.59, ALogP 2.36, HBA 8, HBD 0, PSA 79.1, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCC(=O)NO)C3
InChIKey: NGAUSAYYEPYOOD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.46, ALogP 1.9, HBA 8, HBD 3, PSA 124.35, QED 0.44
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: IUFOKLVYFIFZOB-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 1068.1 nM (pChEMBL 5.96999979019165)
Descriptors: MW 483.37, ALogP 4.14, HBA 5, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3CCN(C(=O)CC#N)CC3)n2)cc1
InChIKey: NPIXNGKOQNMNEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using fluorescence labeled peptide as substrate and using ATP at its Km level by microfluidic based mobility shift assay
Measurement: IC50 = 8737 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.45, ALogP 1.53, HBA 7, HBD 2, PSA 114.25, QED 0.76
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCc1ccccc1
InChIKey: SVSTVNXTRFJTAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.42, ALogP 3.92, HBA 4, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VBNIKXVNIULKOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 484.07, ALogP 5.38, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(CCNCCc2nc3ccccc3[nH]2)s1
InChIKey: GMTQYBCGIZVFSI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.51, ALogP 2.86, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): CC(C)(C)Cc1noc2cc(Nc3n[nH]c4nccnc34)ccc12
InChIKey: YFVZKUTZYVGBNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK cells co-expressing GIRK1/2 assessed as increase in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by FluoZin-2-AM dye based fluorescence assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.37, ALogP 3.83, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(C)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KVUZAIKDAAQTDD-RDRYISQTSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 600.76, ALogP 1.62, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: SZONBVNUXPXKHL-NFOZGECASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)Cc2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: UNNQUIYQJKNUQS-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant in mouse NIH-3T3 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.45, ALogP 2.72, HBA 7, HBD 1, PSA 110.06, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: YHMNROQTPUKNLA-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human partial length BAZ2B expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.34, ALogP 2.24, HBA 3, HBD 1, PSA 58.1, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
InChIKey: RDFHITQJRDVSMP-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 498.51, ALogP 3.7, HBA 7, HBD 2, PSA 94.97, QED 0.42
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3NC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: JVTKTQZHQLEDDU-NFBKMPQASA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.6, ALogP 3.75, HBA 7, HBD 2, PSA 120.85, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OC(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SQADAABLXKLHPY-BQAIUKQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat Mu-type opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 472.51, ALogP 4.68, HBA 4, HBD 3, PSA 84.58, QED 0.44
Compound (SMILES): Nc1ccccc1S(=O)(=O)[N-][N+](=O)[O-].[Ag+]
InChIKey: HCZODDJYFZZYSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 216.2, ALogP 0.52, HBA 5, HBD 1, PSA 117.4, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccc(Cl)cc3)CC2)c1
InChIKey: MGAAMGRSXKBQAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 71437 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.87, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCNCC3)cc1c2=O
InChIKey: QAPKRPGAKVBFCQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 18 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.38, ALogP 1.47, HBA 6, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: LMYKZDUQLVXDIX-QHCPKHFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MX1 cells assessed as decrease in cell proliferation after 3 days by Celltiter-Glo assay
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 631.2, ALogP 4.86, HBA 10, HBD 2, PSA 128.96, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(SCc2ccncc2)c(C#N)c1-c1ccco1
InChIKey: XDDKKVMAZSJNOX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.38, ALogP 3.35, HBA 7, HBD 1, PSA 112.52, QED 0.73
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: WFWFIAFTMSUDNO-CHUTXNTCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Competitive irreversible inhibition of CDK9/cyclin T (unknown origin) in presence of Km ATP
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 573.1, ALogP 4.88, HBA 7, HBD 4, PSA 127.93, QED 0.21
Compound (SMILES): CCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIKey: RCZNPCWYCXMLFZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.65, ALogP 5.81, HBA 7, HBD 1, PSA 62.11, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc3nccnc3c(NCCCCN)n2)cc1
InChIKey: FYJFZOONLWHKMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.4, ALogP 3.15, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): COP(C)(=O)NCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: VPZIQYMEUIFNFK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged human TDO expressed in Escherichia coli expression system
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 479.25, ALogP 3.47, HBA 8, HBD 4, PSA 133.9, QED 0.1
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@H](C)N)cc2C)c1.Cl
InChIKey: OQGSBQJSJRLNQH-RSAXXLAASA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.41, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl
InChIKey: MOGPGPGVPDQCHY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate in presence of 50 uM ATP by HTRF transcreener ADP assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 313.39, ALogP 1.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5CCC5)CCO4)c2)COC3)cnc1OC
InChIKey: FAFZLPBLAIRXLI-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 533.65, ALogP 2.81, HBA 9, HBD 1, PSA 108.45, QED 0.47
Compound (SMILES): CC1CCN(c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: WXZXDJIMXHEXCD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in carbachol-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 249.74, ALogP 3.45, HBA 2, HBD 1, PSA 31.92, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4cccnn34)cc2s1
InChIKey: NCUXYLOSWNSCIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase and human b5 reductase assessed as reduction in 7-Hydroxyquinoline production using 7-benzyloxyquinoline as substrate and NADPH incubated for 15 mins by fluorimetry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 456.56, ALogP 2.34, HBA 10, HBD 2, PSA 109.57, QED 0.46
Compound (SMILES): CCC[C@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PPSSTCSZVRFORP-RNEVZHRXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-1beta secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 354.45, ALogP 1.64, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): CSc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: GHJGFPXHZCPXAN-SNVBAGLBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation at Y 1173 residues in human HeLa cells preincubated for 30 mins followed by EGF-stimulation and measured after 2 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1cnc([C@]2(CNC(=O)c3cc4cc(C(F)(F)F)ccc4o3)NC(=O)NC2=O)n1C
InChIKey: PKTAGMTUNRVAKO-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 1.96, HBA 6, HBD 3, PSA 118.26, QED 0.54
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
InChIKey: HXNUFFCHRIWTRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38-beta (unknown origin) expressed in human HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.59, ALogP 4.47, HBA 5, HBD 3, PSA 102.04, QED 0.41
Compound (SMILES): COC1O[C@]2(CC[C@@H](NCc3ccccc3)CC2)c2ccccc21
InChIKey: NCCWUSOQZYQVLQ-WQQJRXGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 323.44, ALogP 4.29, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): NCc1cc(S(=O)(=O)c2ccc3ccccc3c2)cs1
InChIKey: OBMPUVYMZAASTJ-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): Cc1ccccc1[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1
InChIKey: LUBRMGCZSLCRGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 449
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1
InChIKey: CNKULZYKNGMIIR-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Binding affinity to human PDE4D assessed as dissociation constant treated for 320 secs measured for 900 secs by SPR assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.56, ALogP 3.9, HBA 4, HBD 1, PSA 71, QED 0.55
Compound (SMILES): O=C1CCC(N2Cc3c(CCCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIKey: RRSNDVCODIMOFX-MPKOGUQCSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to cereblon in human MDA-MB-468 cells assessed as cell growth inhibition measured after 4 days
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 893.84, ALogP 7.32, HBA 7, HBD 5, PSA 165.81, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1cccc(O)c1=O)C(=O)OCc1ccccc1
InChIKey: HUSJMVGDLIDROU-KRWDZBQOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Competitive inhibition of human recombinant ERAP1 expressed in baculovirus infected sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 358.39, ALogP 1.44, HBA 6, HBD 2, PSA 97.63, QED 0.73
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: SVXHSHXTKYMYNV-UZXPACTOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.5, ALogP 1.48, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)c1
InChIKey: AJXYGYQSEVLLRJ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate by MAO-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.37, ALogP 3.86, HBA 4, HBD 3, PSA 91.73, QED 0.29
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SSSURQNVDUYQTK-LJQANCHMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.57, ALogP 1.64, HBA 9, HBD 1, PSA 108.45, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3ccncc3c2)cc1NS(C)(=O)=O
InChIKey: GHSMJMXULNPLLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.38, ALogP 2.68, HBA 5, HBD 1, PSA 81.18, QED 0.8
Compound (SMILES): CCN1CCN(c2cnn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2)CC1
InChIKey: VEEDWNISCIZQOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 311.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.44, ALogP 0.02, HBA 7, HBD 1, PSA 101.53, QED 0.82
Compound (SMILES): CCCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: NFHPILICJCHGBZ-PGMHBOJBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.87, ALogP 2.56, HBA 5, HBD 2, PSA 104.86, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(C[Te]c2ccccc2)cc1
InChIKey: IADBBIVGFJVNCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 374.92
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HFKRRUJCHMMMDK-XZOLBATGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3717.28
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
InChIKey: ATKCERYALDNMPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.2, ALogP 3.79, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccc(C4CC4)nc3)n2)c(C(N)=O)n1
InChIKey: CGIKUWBEYOYGOY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IMAP Technology: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).Specific compounds of the instant invention were tested in the assay described above and were found to have IC50 values of ≦20 μM against substrate.Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 362.39, ALogP 2.11, HBA 6, HBD 2, PSA 115.79, QED 0.72
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AGGLMBTXRADTOW-HAXDFEGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.58, ALogP 2.58, HBA 9, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIKey: CZJLHTLISCSKPK-ACZARZSMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 6e D88 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 794.91, ALogP 6.01, HBA 10, HBD 4, PSA 193.1, QED 0.15
Compound (SMILES): CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cnc(OCC4CCNC(=O)C4)cc23)s1
InChIKey: DKERQUUVPREQSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation at Y 1173 residues in human HeLa cells preincubated for 30 mins followed by EGF-stimulation and measured after 2 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.67, ALogP 4.86, HBA 8, HBD 3, PSA 101.06, QED 0.29
Compound (SMILES): O=C(NCc1ncccc1Cl)c1csc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: YYVHMSDPPLTAKT-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.97, ALogP 3.64, HBA 6, HBD 2, PSA 86.8, QED 0.45
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)cnnc1C
InChIKey: WTTAMIBXPRNVCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on beta-arrestin2 recruitment by PRESTO-Tango beta-arrestin2 recruitment assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.38, ALogP 5, HBA 5, HBD 0, PSA 61.04, QED 0.53
Compound (SMILES): CCCN(CC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CC)CCC
InChIKey: QEOUREZPAIWERV-FGZHOGPDSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 354.54, ALogP 4.72, HBA 4, HBD 0, PSA 32.26, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIKey: GJCZYPVNSMSOLT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 18 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.41, ALogP 1.82, HBA 6, HBD 0, PSA 58.44, QED 0.53
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n(-c3ccccc3)n2)cc1C
InChIKey: NOTFJSIATRPNAH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.63, ALogP 6.01, HBA 7, HBD 2, PSA 101.38, QED 0.26
Compound (SMILES): CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIKey: HMXFQXRHTFBPFX-PKTZIBPZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.51, ALogP 2.9, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1
InChIKey: KLQLQDLJJUAEGT-ZBFHGGJFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 411.49, ALogP 2.35, HBA 9, HBD 2, PSA 105.16, QED 0.61
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3scnc3c2)c(C(N)=O)c1N
InChIKey: PDZAPYOZOLWESW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His-tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide as substrate after 90 mins by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.4, ALogP 2.6, HBA 6, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC[S+](C)[O-]
InChIKey: WLLMHLXFTTYNGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.65, ALogP 5.3, HBA 6, HBD 1, PSA 89.9, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12
InChIKey: MZVLQECJCSSXJD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal Flag/His-tagged HDAC1 expressed in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 526.66, ALogP 3.28, HBA 6, HBD 3, PSA 119.05, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccccc1
InChIKey: BGGFFGQWLIJCFZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 546.05, ALogP 5.81, HBA 7, HBD 2, PSA 118.37, QED 0.27
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(F)cc(F)cc3c(=O)[nH]2)cc1
InChIKey: FHBYLOWAINBPRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged recombinant full length human PARP1 expressed in Baculovirus infected Sf9 cells using biotinylated substrate after 1 hr by chemiluminescence method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.31, ALogP 3.1, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1ccc(Nc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: FEMHLBIUWZWUNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5'-biotin ATGTGGAAAATCTCTAGCA annealed with ACTGCTAGAGATTTTCCACAT 3'-Cy5) substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.33, ALogP 1.8, HBA 8, HBD 2, PSA 102.29, QED 0.71
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCCN4CCOCC4)cc3[nH]c2=O)ccc1C#N
InChIKey: CWJLOFYZEOVYFQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 468.94, ALogP 3.38, HBA 7, HBD 2, PSA 99.61, QED 0.52
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)c1ccccc1
InChIKey: VLIWRKCRUPBCQS-UILWBTOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.52, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: LOYBCXQJTCEQJU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 538.63, ALogP 2, HBA 8, HBD 2, PSA 133.39, QED 0.35
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC[C@H]2F)c(N2CCOCC2)c1
InChIKey: HVTUZZBOLLPTQC-NOZRDPDXSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM DTT) and dispensed 5 ml per well in assay plates (Greiner white 384 well assay plates #781207) containing 0.25 ml of 40× of a Raf kinase inhibitor test compound diluted in 100% DMSO. The plate was incubated for 60 minutes at room temperature. The Raf kinase activity reaction was started by the addition of 5 mL per well of 2×ATP diluted in assay buffer. After 3 hours (b-Raf(V600E)) or 1 hour (c-Raf). The reactions were stopped and the phosphorylated product was measured using a rabbit anti-p-MEK (Cell Signaling, #9121) antibody and the Alpha Screen IgG (ProteinA) detection Kit (PerkinElmer #6760617R), by the addition of 10 mL to the well of a mixture of the antibody (1:2000 dilution) and detection beads (1:2000 dilution of both beads) in Stop/bead buffer (25 mM EDTA, 50 mM Tris, pH 7.5, 0.01% Tween20). The additions were carried out under dark conditions to protect the detection beads from light. A lid was placed on top of the plate and incubated for 1 hour at room temperature, then the luminescence was read on a PerkinElmer Envision instrument. The concentration of each compound for 50% inhibition (IC50) was calculated by non-linear regression using XL Fit data analysis software.
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 560.55, ALogP 5.07, HBA 7, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: FKKDALJRRYJPCE-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.58, ALogP 1.78, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2cccc(F)c2)c2ccc(F)cc2)CC1
InChIKey: TWCRFNBRBHKABU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 509.6, ALogP 4.41, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccc(Br)cc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: IFMKIYAEAJYEFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 378.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 596.49, ALogP 4.1, HBA 9, HBD 2, PSA 149.51, QED 0.2
Compound (SMILES): COc1ccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)NO)cc3)c2=O)cc1
InChIKey: BRPFEMHATQFLIK-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: QHCQSGYWGBDSIY-HZPDHXFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor incubated for 30 mins by scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 300.44, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1Cl.O=C(O)C(F)(F)F
InChIKey: FJNAPDLINTUWNE-JIDHJSLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat Mu-type opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.96, ALogP 4.44, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3ccc(NC4CCN(C)CC4)cc3)[nH]n2)cc1OC
InChIKey: OVNZXRKXNRIVBK-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 323.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 435.53, ALogP 3.85, HBA 6, HBD 3, PSA 91.51, QED 0.52
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1
InChIKey: AWLLDUFWUOASGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from dopamine human D4 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 444.6, ALogP 4.62, HBA 5, HBD 1, PSA 59.37, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)c1
InChIKey: XRZDPBCHSTWHKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): CC(C)(C)CNc1nccc(NCCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GIRGUQPPFMSNOH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 20 nM [3H]UR-DE257 from human H2R expressed in Sf9 cell membranes co-expressing GsalphaS by competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 237.35, ALogP 1.7, HBA 5, HBD 3, PSA 75.86, QED 0.66
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC[C@@H](O)C2)CC1
InChIKey: PICHAYNTYNMQDD-CQSZACIVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MGLL derived from mouse brain homogenates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.4, ALogP 4.02, HBA 5, HBD 1, PSA 56.25, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PHSXLFKGIDKEJS-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Tyr mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 634.69, ALogP -0.69, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: VYJTVHQPRHYCQH-ZFIFVKQDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 residues) expressed in Escherichia coli incubated for 2 hrs without 6 hrs pre-incubation with enzyme by biotinylated AVPI peptide based DELFIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 578.64, ALogP 1.85, HBA 7, HBD 3, PSA 133.91, QED 0.37