lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(C2(COc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)cc1
InChIKey: IZKCFJGBVRGDAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.39, ALogP 4.95, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): N#Cc1cc2cccnc2c2[nH]c3ccccc3c12
InChIKey: DCTQGCUYSKHRQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): Cc1ccccc1Cc1cc2ccccc2c(=O)o1
InChIKey: CZUGJSGNXZSJMM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 250.3, ALogP 3.69, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): O=C(O)CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: ZGQKGNHYZYGEGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 347.44, ALogP 4.9, HBA 3, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): Clc1c(OCc2ccccc2-c2ccccc2)ccn2c(CC3CC3)nnc12
InChIKey: NCMZONXKYXAKKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.89, ALogP 5.58, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ACUIMZWGYBOVKD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.93, ALogP 4.76, HBA 6, HBD 1, PSA 91.61, QED 0.42
Compound (SMILES): c1ccc2nc3c(nc2c1)c(NCCN1CCCCC1)nc1ccccc13
InChIKey: CEIAXKDGEIABIM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 = 19440 nM (pChEMBL 4.710000038146973)
Descriptors: MW 357.46, ALogP 4.23, HBA 5, HBD 1, PSA 53.94, QED 0.44
Compound (SMILES): Clc1ccc(N2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)cc1
InChIKey: PZYCWMKAUVNVLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 436.99, ALogP 5.17, HBA 5, HBD 0, PSA 41.49, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccccc4)nc3s2)cc1
InChIKey: BVMZNBQRXKVSIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 356.43, ALogP 2.77, HBA 6, HBD 1, PSA 90.35, QED 0.61
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccccc3OCc3ccccc3)CC2)c2ccccc21
InChIKey: BJASRUBTUINCFI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 470.57, ALogP 3.12, HBA 6, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): O=C(N/N=C/CO)c1ccncc1
InChIKey: AIHRBRDCXCLCCW-BJMVGYQFSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 179.18, ALogP -0.21, HBA 4, HBD 2, PSA 74.58, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(C#N)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)ccc1N1CCN(C)CC1
InChIKey: BSPOXGNPEWSHFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly (Glu:Tyr) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.69, ALogP 3.97, HBA 9, HBD 3, PSA 126.28, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(OC)cc2)CC1
InChIKey: ODTNFDKQXURJRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 82230 nM (pChEMBL 4.079999923706055)
Descriptors: MW 319.36, ALogP 2.03, HBA 5, HBD 1, PSA 80.23, QED 0.86
Compound (SMILES): COc1ccccc1CNN1CCN(CCN2C(=O)C(=O)c3cc(C)ccc32)CC1
InChIKey: RZVNLOYKWVDDTI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.5, ALogP 1.86, HBA 6, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCN(Cc4ccccc4)CC3)cc2O)cc1
InChIKey: RKOQEINNDFZLEG-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 21430 nM (pChEMBL 4.670000076293945)
Descriptors: MW 485.58, ALogP 4.67, HBA 6, HBD 1, PSA 73.32, QED 0.39
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ICSAHQQKONDURX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.06, ALogP 4.33, HBA 6, HBD 4, PSA 116.72, QED 0.33
Compound (SMILES): FC(F)(F)c1c(OCC2(c3ccc(Cl)cc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: WBRPSHURBOTREI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.85, ALogP 5.46, HBA 4, HBD 0, PSA 39.42, QED 0.53
Compound (SMILES): COc1ccc2c(n1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: RWAVDFHFFDMSHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 3.14, HBA 4, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): O=C(c1cc(Br)c(F)[nH]1)c1cc(Cl)cc(Cl)c1O
InChIKey: OJINEBVBQGMEOP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.97, ALogP 4.16, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O)C(=O)O
InChIKey: JNJVJTIDEXTALQ-HSFNHRRSSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotin labelled VEGF165 binding to rat recombinant NRP-1/Fc chimeric protein incubated for overnight by competitive ELISA method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1021.19
Compound (SMILES): c1ccc(-c2cc(OCCCCCN3CCN(c4ccccc4)CC3)ncn2)cc1
InChIKey: BZGQXSVFUPEENV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5-HT1A receptor expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.54, ALogP 4.51, HBA 5, HBD 0, PSA 41.49, QED 0.49
Compound (SMILES): CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: UZWYFVJGBGJHHK-OEAKJJBVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.54, ALogP 1.77, HBA 10, HBD 0, PSA 140.45, QED 0.25
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: KWJOTUQSCIOUKF-CYBMUJFWSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.42, ALogP 4.14, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)c1cc(O)ccc1O
InChIKey: CCLOOTJVMJNUEG-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA using PAMCA as substrate preincubated for 30 mins followed by substrate addition measured every 3 mins for 2.5 hrs by fluorescence HTS method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.54, ALogP 5.92, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: KGGJBQKVVDZPQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 528.27, ALogP 5.44, HBA 6, HBD 0, PSA 50.6, QED 0.38
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN)c21
InChIKey: JIPWXCWXQYQCQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 277.33, ALogP 3.34, HBA 3, HBD 2, PSA 63.93, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: PGSZEJLOKWOQSW-VRXHGMAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.52, ALogP 1.83, HBA 4, HBD 3, PSA 104.37, QED 0.4
Compound (SMILES): O=C(O)CCCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: ULLRYVBTGBAGLM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C/c3cnccc3C)c2c1
InChIKey: GBUPPMITCRSUBA-NTUHNPAUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.94, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCO2
InChIKey: RENCCYNTJOPRRX-NSCUHMNNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 513.6, ALogP 3.5, HBA 9, HBD 2, PSA 122.11, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(-c3cc4cnccc4cc3NC(C)=O)c2c1
InChIKey: ZNBZVAGNLWMGJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.38, ALogP 4.35, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)cc1
InChIKey: VTVUDNDNNXPDFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): CCC(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc(B(O)O)cc1)c1ccccc1
InChIKey: BINZFDGAOTWQNC-DBJGKHSESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.27
Compound (SMILES): O=C(C1=Cc2ccccc2OC1)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIKey: TYTPXYLGTRLHNI-FQEVSTJZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 5719 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.44, ALogP 4.22, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): FC(F)(F)c1c(OCc2ccccc2)ccn2c(CC3CC3)nnc12
InChIKey: RDNQZFSDTJMHLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production by high throughput screening assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 347.34, ALogP 4.28, HBA 4, HBD 0, PSA 39.42, QED 0.69
Compound (SMILES): COc1ccc2cc(-c3cccc4cc(CNCCCC(=O)O)sc34)ccc2c1
InChIKey: WWKMFVBIOIHLKZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.52, ALogP 5.68, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CNC(C)=O)c21
InChIKey: RJJPKHZEICLSQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.36, ALogP 3.51, HBA 3, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc21
InChIKey: VKFAPZMMAANQCB-LBPRGKRZSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.49, ALogP 3.05, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(SC)cc3)n2)cc1
InChIKey: LZLNMHPWWOLFIG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 417.49, ALogP 4.31, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YVNZYSGUYVVTLL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 500, ALogP 4.41, HBA 6, HBD 3, PSA 109.66, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)[C@H](CO)C(=O)NO)cc1
InChIKey: YEVVFVQVGXPEQO-YYACYCFASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by fluorimetric assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1359.63
Compound (SMILES): Cc1ccc(C(=O)NN=C2CC(c3ccccc3)NC(c3ccccc3)C2)cc1
InChIKey: RTTQSGJLKJCOQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 74940 nM (pChEMBL 4.119999885559082)
Descriptors: MW 383.5, ALogP 4.95, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): FC(F)(F)c1c(OC[C@H]2C[C@@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12
InChIKey: LETPPZNSGLCXSE-GDBMZVCRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 421.85, ALogP 5.54, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): CN(Cc1ccccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JXBONZLAZJXGLS-VULFUBBASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 504.53, ALogP 2.8, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccccc3C(F)(F)F)CC2)c2ccccc21
InChIKey: QKGCUHXFPFLLGT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 432.45, ALogP 2.56, HBA 5, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: BNZKPNIFDGLVFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.53, ALogP 3.7, HBA 5, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): COc1cccc2c1OCC(C(=O)NCc1ncc(-c3ccccc3)[nH]1)=C2
InChIKey: WGKKIBZUIUUWLC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.4, ALogP 3.18, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): O=c1c2nc3ccccc3nc2c2ccccc2n1CCN1CCOCC1
InChIKey: MKMAWBBWKZGDAW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.42, ALogP 2.43, HBA 6, HBD 0, PSA 60.25, QED 0.41
Compound (SMILES): COc1cccc2c1OCC(C(=O)N1CCC[C@H]1c1ncc(-c3cccnc3)[nH]1)=C2
InChIKey: UBWKOQNKFNAMHD-IBGZPJMESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.45, ALogP 3.62, HBA 5, HBD 1, PSA 80.34, QED 0.72
Compound (SMILES): Clc1c(OCc2cccc(-c3ccccc3)c2)ccn2c(CC3CC3)nnc12
InChIKey: QVWBQWHSWPMCNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.89, ALogP 5.58, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UKYRCSHEJREDNZ-HAXDFEGKSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phosphate dehydrogenase coupled enzyme based spectrophotometric method
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 559.01, ALogP 1.92, HBA 11, HBD 5, PSA 212.96, QED 0.09
Compound (SMILES): Cc1ccccc1-c1cccc2cc(CNCCCC(=O)O)sc12
InChIKey: FAQQWLOPBMREGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 339.46, ALogP 4.83, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): COC(=O)c1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc([N+](=O)[O-])c(F)c(C)c3Cl)c2)cc1
InChIKey: FUNIBWOVENEVSY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 540.98, ALogP 5.15, HBA 7, HBD 1, PSA 105.02, QED 0.26
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)N(C)C)cc1
InChIKey: MUTBEIGKAHNCFX-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.56, ALogP 4.55, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccc(Cl)cc2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: MKOUUDKLBOFZRM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.82, ALogP 4.14, HBA 7, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNc3cccc(CC(=O)O)c3)sc12
InChIKey: DQEIXFLEOVOQHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.53, ALogP 6.37, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(Br)cc12
InChIKey: WPMMFMIFCVOFKG-BUVRLJJBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.46, ALogP 3.05, HBA 9, HBD 0, PSA 116.66, QED 0.23
Compound (SMILES): CC(C)(C)[C@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey: ZZJYIKPMDIWRSN-SLSDLSHTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methyl-spiperone from human recombinant dopamine D2S receptor expressed in HEK293 cells measured after 60 mins by scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)ncc1Cl
InChIKey: MENPTCWEPFMOHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.97, ALogP 4.38, HBA 8, HBD 2, PSA 99.69, QED 0.28
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC(=O)c4ccc(CCC)cc4)cc3)n2)cc1
InChIKey: RRHFYXGCURQFLI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.64, ALogP 6.71, HBA 7, HBD 1, PSA 99, QED 0.15
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UHOPJKMQVDXYAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: YKEKEEWUAKLXGN-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 382.46, ALogP 4.19, HBA 5, HBD 1, PSA 70.08, QED 0.57
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCC(=O)N[C@@H](Cc1ccncc1)C(N)=O
InChIKey: ZXPHAEMRSGLPMZ-VWLOTQADSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 613.57, ALogP 4.91, HBA 8, HBD 2, PSA 125.02, QED 0.19
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccccc2F)C(=O)OC)cc1
InChIKey: QNKCEDCTEODDMZ-VXNXSFHZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.48, ALogP 4.21, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2)CC1
InChIKey: DDUOAWVMNNLZMV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 394.48, ALogP 1.55, HBA 6, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): COc1cc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: XHNZYDLNBBLDGC-VXKWHMMOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNCc4ccccc4)CC3)cccc21
InChIKey: RMGARRVNUBPKJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.63, ALogP 3.79, HBA 6, HBD 1, PSA 57.58, QED 0.39
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: FFBWADDWUILNRC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 639.2, ALogP 7.68, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)cc3)n2)cc1
InChIKey: SXABNFMIJZBSPG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(C#N)cc12
InChIKey: SJIXEBMUNVXCHL-PCLIKHOPSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.57, ALogP 2.16, HBA 10, HBD 0, PSA 140.45, QED 0.25
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1
InChIKey: HKSCDRGODSGHMJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 538.07, ALogP 5.78, HBA 5, HBD 3, PSA 90.7, QED 0.33
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3ccc(Br)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ULDADACRPSSKLF-BGIGGGFGSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phosphate dehydrogenase coupled enzyme based spectrophotometric method
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 564.43, ALogP 1.55, HBA 11, HBD 4, PSA 197.17, QED 0.13
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCCCSc1nc2c(N)ncnc2[nH]1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: IMCFRCQVPGVQHU-AWCRTANDSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 819.05, ALogP 1.23, HBA 12, HBD 9, PSA 298.17, QED 0.04
Compound (SMILES): O=C(O)CNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIKey: MBDKAWXFKIFHBK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.44, ALogP 4.9, HBA 3, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1Cl
InChIKey: MJNIHQSWWWZHAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): N#Cc1cc2ccccn2c2nc3ccccc3c1-2
InChIKey: KTYYOPKGRHNARA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 3.46, HBA 3, HBD 0, PSA 41.09, QED 0.47
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2NCCCn2ccnc2)c1Cl
InChIKey: XUDVUSWLCSLWNU-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.86, ALogP 4.65, HBA 6, HBD 2, PSA 102.09, QED 0.31
Compound (SMILES): CC1(C)C(=O)Nc2nc(Nc3ccccc3)ncc21
InChIKey: PZRUBYAEITWWDH-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 12770 nM (pChEMBL 4.889999866485596)
Descriptors: MW 254.29, ALogP 2.45, HBA 4, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1
InChIKey: DIDHBTZRTBRKQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 356.43, ALogP 2.77, HBA 6, HBD 1, PSA 90.35, QED 0.61
Compound (SMILES): Clc1c(OCc2ccccc2)ccn2c(CC3CC3)nnc12
InChIKey: ISTPJVXWJXKZCU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 313.79, ALogP 3.91, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): Clc1c(OCc2cccc3ccncc23)ccn2c(CC3CC3)nnc12
InChIKey: FOLMXBPXGPARDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.84, ALogP 4.46, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2cccc(F)c2)C(=O)OC)cc1
InChIKey: UXYYWGJVRZWIQM-VXNXSFHZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.48, ALogP 4.21, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCC(=O)NO)cc2)cc1
InChIKey: VLMFJLCDTHAPTK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 524.57, ALogP 4.6, HBA 6, HBD 3, PSA 113.32, QED 0.19
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCCCC(=O)O)sc12
InChIKey: SSFAGLSGBSHBQL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.49, ALogP 5.09, HBA 3, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]c2c1
InChIKey: XVARKOKUVCKXQW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(N5CCN(C)CC5)cc4)cc23)c1
InChIKey: VPANYTMTTIRHCW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore CM5 chip at 25 degrees C and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Hsp90 was applied at a concentration of 20 ug/mL with 50uM 17-DMAG.Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 2.289 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.59, ALogP 4.2, HBA 5, HBD 2, PSA 75.7, QED 0.46
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc1-2
InChIKey: FXNMFXLWNMGVAQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant N-terminal His6-tagged IKK1/C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus infected insect cells using biotinylated IkappaBalpha peptide as substrate in presence of [gamma-33P]-ATP after 30 mins by resin-based scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.63, ALogP 3.38, HBA 8, HBD 1, PSA 141.66, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PVCIFGAWKIULJN-CAOOACKPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 uM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 440.52, ALogP 5.23, HBA 4, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): O=C1NC(=O)/C(=C/c2cnn3c(NCCO)cc(Nc4cccc(Cl)c4)nc23)N1
InChIKey: QRUKIJPRRWPKJB-MLPAPPSSSA-N
Target: Casein kinase II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P67870
Assay: Inhibition Assay: 5 uM ATP: Test compounds dissolved and diluted in DMSO (2 μl) were added to a reaction mixture comprising 10 μl of 5× Reaction Buffer (40 mM MOPS pH 7.0, 5 mM EDTA), 10 μl of recombinant human PIM2 solution (4 ng PIM-2 dissolved in dilution buffer (20 mM MOPS pH 7.0; EDTA 1 mM; 5% Glycerol; 0.01% Brij 35; 0.1%; 0.1% 2-mercaptoethanol; 1 mg/ml BSA)) and 8 ul of water. Reactions were initiated by the addition of 10 ul of ATP Solution (49% (15 mM MgCl2; 5 uM ATP) 1% ([γ-33P]ATP: Stock 1 mCi/100 μl; 3000 Ci/mmol (Perkin Elmer)) and 10 ul of substrate peptide solution (RSRSSYPAGT (SEQ ID NO.: 6), dissolved in water at a concentration of 1 mM), Reactions were maintained for 10 min at 30° C. The reactions were quenched with 100 ul of 0.75% Phosphoric acid, then transferred to and filtered through a Phosphocellulose filter plate (Millipore, MSPH-N6B-50). After washing each well 4 times with 0.75% Phosphoric acid, scintillation fluid (20 uL) was added to each well and
Measurement: IC50 = 474.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 413.83, ALogP 1.71, HBA 8, HBD 5, PSA 132.68, QED 0.31
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Nc2cccc(OC)c2)ccc1Oc1ccc(F)cc1F
InChIKey: STGMAEYWPTWYRF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Assay method B: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution from one of the following: 0.47 mM to 7.8 nM. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus# 6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe. The final concentration of 1X assay mixture for assay methods A, B and C contains 2% DMSO, 8 nM His-tagged bromodomain, 1 nM Europium-conjugated anti-His-tag antibody and 100 nM or 30 nM probe (for BDI or BDII, respectively) and compound concentration in the range of: 49.02 μM-15.63 nM for method A, 9.19 μM 150 pM for method B, and 0.92 μM 15 pM for method C. After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 521.52, ALogP 6.17, HBA 6, HBD 2, PSA 90.82, QED 0.29