lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(O)/C=C/c1cc(Br)ccc1O
InChIKey: UHSWOANMCMMEKU-ONEGZZNKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.11, ALogP 2.01, HBA 3, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): c1nc(N[C@H]2CC[C@@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: DJVYXMINSBMUHH-CALCHBBNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 385.51, ALogP 2.91, HBA 6, HBD 2, PSA 75.3, QED 0.84
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OCCCCCCN2CCCCC2)c(OC)c1
InChIKey: WYHMIVYQSACMED-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 41760 nM (pChEMBL 4.380000114440918)
Descriptors: MW 389.54, ALogP 4.7, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: WPVJHWMAIWTPQH-WZHKBMRHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 411.43, ALogP 3.29, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: OUZJAEBUIMKQNH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CC(C)C[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: GIWGSFPWVKVEMB-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 4964 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.36, ALogP 1.88, HBA 2, HBD 2, PSA 52.01, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nnc(/N=C/c2ccccc2/C=N/c2nnc(S(N)(=O)=O)s2)s1
InChIKey: YKKCWQVAUDAAOH-IAGONARPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.53, ALogP 0.19, HBA 12, HBD 2, PSA 196.6, QED 0.49
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIKey: PEBYJPFREGHAND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.62, ALogP 4.45, HBA 5, HBD 2, PSA 87.9, QED 0.44
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ncccn4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: KYPOWZHVHUPAKR-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.63, ALogP 3.78, HBA 6, HBD 0, PSA 38.74, QED 0.54
Compound (SMILES): N#Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: PRUNGRWSFPDIEX-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 598.55, ALogP 4.34, HBA 10, HBD 3, PSA 187.63, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)c(O)c1)O2
InChIKey: JMSMSQFGNNCXFC-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.43, ALogP 3.62, HBA 6, HBD 1, PSA 68.23, QED 0.8
Compound (SMILES): C[C@@H]1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZBNSIPDAEHDWPC-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 ul volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250Ã¿ the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 uL of the compound into 300 uL of assay buffer. A further 3x dilution occurred when transferring 50 uL/well of the compound plate to 100 uL/well in the cell plate. Cells were incubateÂ  with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 uL/well of BzATP (final concentration is 250 uM BzATP (human and rat) or 600 (mouse)). The fluorescence change was measured 180 seconds after adding the agonist.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 439.8, ALogP 4.23, HBA 5, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): CCc1nc2ccc(N3CCN(Cc4ncc[nH]4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: CHOUEDZBDITYKT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.65, ALogP 4.97, HBA 8, HBD 1, PSA 68.59, QED 0.33
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]cc(C#N)c23)CC1
InChIKey: HXSZYRBOHVICQP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.3, ALogP 0.16, HBA 6, HBD 2, PSA 97.86, QED 0.76
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
InChIKey: WZPCAKBVBITGNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 514.43, ALogP 3.99, HBA 6, HBD 1, PSA 96.83, QED 0.52
Compound (SMILES): C[N+](C)(C)CCc1cccc(Cl)c1.O=C[O-]
InChIKey: MWNJQUUKDDTEBF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 198.72, ALogP 2.59, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4cc(F)c(F)cc34)CC2)cn1
InChIKey: XHSOUMZCMNOQPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 380.4, ALogP 4.14, HBA 5, HBD 0, PSA 62.04, QED 0.68
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: ZUYTYXOKIWZBIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain (695-end residues) expressed in insect cells by Z'-Lyte assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 561.08, ALogP 6.98, HBA 7, HBD 2, PSA 94.6, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccc(I)cc4C(=O)O)cc3C2=O)cc1
InChIKey: FYNZGNAZSRGPAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 619.39, ALogP 2.73, HBA 6, HBD 3, PSA 163.94, QED 0.27
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UOXWVJAPLQMAAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 404.54, ALogP 3.58, HBA 6, HBD 0, PSA 40.85, QED 0.52
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC
InChIKey: NKLNQPKAQOZYMO-CQSZACIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.37, ALogP 2.19, HBA 6, HBD 1, PSA 90.93, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HVBZLHVDVZDQMN-UIKWXTRDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 2083.54
Compound (SMILES): COc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1
InChIKey: QNQDKAUOHMKICR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.39, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccc(F)cc21
InChIKey: VGGFGFHORMAQLE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.25, ALogP 2.76, HBA 3, HBD 1, PSA 67, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1c1cnccn1)C2
InChIKey: BGPUMDXLINMSER-FTBJKECHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant DOR expressed in CHO cell membranes
Measurement: Ki = 0.356 nM (pChEMBL 9.449999809265137)
Descriptors: MW 428.58, ALogP 3.77, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC23CCCN2CCC3)cc1F
InChIKey: BCJSACZNOMLHOD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.99, ALogP 4.17, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: SUBMPIYHZWMMCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.51, HBA 6, HBD 1, PSA 90.54, QED 0.27
Compound (SMILES): CCCN(CCCCOc1ccn2nccc2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: IWAHIMCMPBOXKG-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): C1CC(C2C3CC4CC(C3)CC2C4)CCN1
InChIKey: YDFAFADPISPSEC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 amantadine-resistant M2 proton channel V27A mutant expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay relative to control
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 219.37, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C#N)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: JTNSIVBJGJOJKD-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.58, ALogP 4.4, HBA 4, HBD 0, PSA 33.51, QED 0.72
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: SBAAVYXBNCUZEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 377.85, ALogP 3.94, HBA 4, HBD 1, PSA 76.37, QED 0.71
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCC[C@@H](O)C2)cc1F
InChIKey: IGVXQZZYKDNDIF-WDEREUQCSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: SVHWONMKISTAFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.57, ALogP 5.8, HBA 5, HBD 1, PSA 49.77, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: PAIQUSCTDOLKJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 364.44, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3C(N)=O)cc12
InChIKey: KFVPABDXNXQFRD-SANMLTNESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.54, ALogP 4.84, HBA 5, HBD 4, PSA 116.92, QED 0.28
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCOC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: GGKFOSNIHINDFM-BYMDKACISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.45, ALogP 0.16, HBA 11, HBD 3, PSA 132.37, QED 0.53
Compound (SMILES): N[C@H]1CC[C@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccc(Cl)cc2)CC1
InChIKey: USIAWHSRJOGWQW-CIEDQVTBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.03, ALogP 4.88, HBA 7, HBD 2, PSA 107.2, QED 0.43
Compound (SMILES): COc1cccc(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)c1
InChIKey: HCRMONBJZIFRIR-CALCHBBNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.48, ALogP 3.42, HBA 8, HBD 2, PSA 106.85, QED 0.48
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIKey: MLQBNUCBCXWMME-FUEWEDNTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 845.99, ALogP 10.23, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(C#N)c3)c3cccnc3n2)c1
InChIKey: RWITWHYNDWFZMS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.39, ALogP 4.32, HBA 6, HBD 1, PSA 83.72, QED 0.59
Compound (SMILES): CCCN1CCN(c2ccc(O)c3c2OCCO3)CC1
InChIKey: AIANRSPJEBRESY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 278.35, ALogP 1.7, HBA 5, HBD 1, PSA 45.17, QED 0.91
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnsc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: WWGYFGUZQDCDTE-ZZXKWVIFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.51, ALogP 3.69, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3cccnc3n2)c1
InChIKey: LJULRQVWBFAEFY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 396.37, ALogP 5.46, HBA 5, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): O=C(CS)NCCCCCCn1ccc2cc(F)c(Cl)cc21
InChIKey: RTEHDWCEVNBWHB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.87, ALogP 4.04, HBA 3, HBD 2, PSA 34.03, QED 0.55
Compound (SMILES): CNc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: CAYWTKCBFPBSRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.41, ALogP 3.34, HBA 6, HBD 2, PSA 68.3, QED 0.69
Compound (SMILES): CC/C(=C\c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)C(=O)O
InChIKey: FUIXRRABQJPEAL-DTQAZKPQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Degradation (MCF7 Cells): Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco, catalog number 11330) supplemented with 10% charcoal-stripped serum (Gemini Bio-Products, catalog number 100-119), and incubate them at 37° C., 5% CO2 for 24-36 hours. Next day, make 10× solution of ligands in DMSO and add the solution to the cells to achieve a final concentration of 10 uM. A DMSO control is required for relative calculations, and fulvestrant is used as a positive control for ER degradation. The cells are subjected to the in-cell Western assay after incubating cells with ligand for 18-24 hours.Media is removed from the plates by decanting, and cells are immediately fixed with 100 μl of 3.7% formaldehyde in PBS using a multi-channel pipettor. Add formaldehyde to the sides of the wells to avoid cell disruption. Plates are incubated at room temperature for 20 minutes without shaking. The fix solution is then removed and cells are permeabilized with 100 μL/well of 0.1% Triton X-100 in PBS. The lysate is then blocked by adding 50 uL/well of blocking solution (3% goat serum, 1% BSA, 0.1% cold fish skin gelatin and 0.1% Triton X-100 in PBS, pH 7.4) and allowed to shake at room temperature for 2 hr, or alternatively, at 4° C. overnight.After blocking, 40 μL/well of the primary antibody against ERα (HC-20) (Santa cruz, catalog number 543) diluted at 1:3000 in blocking buffer diluted 1:3 with PBS is added to each well, except the negative control wells (which are used for background subtraction) and the plate is sealed and incubated overnight at 4° C. Next day, the primary antibody solution is removed and the wells are washed three times with 0.1% TWEEN in PBS, with each wash lasting 5 minutes. 40 μL/well of secondary antibody (Biotium CF770 goat anti-rabbit 1:2000, catalog number 20078) and DRAQ5 (DNA stain, 5 mM, Thermo Scientific, catalog number 62251) diluted at 1:10000 in blocking buffer diluted 1:3 with PBS is then added to all the well, including the negative control wells, and the plate is allowed to incubate on shaker at room temperature for 2 hr. The secondary antibody solution is then removed and the plates are washed three times as described above. The plate is then washed one final time with PBS alone to minimize auto-fluorescence. The plate is then cleaned and read on LiCor Odyssey imager.For % response calculations, first divide integrated intensities for 700 channel (ER) by integrated intensities for 800 channel (DNA normalization); 700 (ER)/800 (DNA). This will be referred to as the normalized value. Then subtract average of negative control wells (no primary antibody) from all normalized values. This corresponds to negative subtraction. % response=(Valueunknown/ValueDMSO control)*100.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 432.5, ALogP 6.65, HBA 5, HBD 3, PSA 86.99, QED 0.3
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1F)c1ccc4cccnc4c1O3)CCCC2
InChIKey: SQQDLLGEQWLTLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.45, ALogP 5.52, HBA 4, HBD 1, PSA 61.03, QED 0.4
Compound (SMILES): Cc1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)[nH]n1
InChIKey: IMTBBQKIJHZMFT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.42, ALogP 3.28, HBA 7, HBD 2, PSA 119.4, QED 0.56
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2O
InChIKey: YYHRMWYQOMFFHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.58, ALogP 4.02, HBA 6, HBD 1, PSA 58.36, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: MALZDUNFVXBWQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.57, ALogP 6.1, HBA 6, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: SPFNZISNUPAYKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in human isolated eosinophils assessed as inhibition of DK-PGD2-induced shape change preincubated for 5 mins followed by DK-PGD2 addition measured after 5 mins by flow cytometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.43, ALogP 3.03, HBA 4, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3cccc(Br)c3)cc2NC1=O
InChIKey: PJUZEKNSYQMUFS-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 639.5, ALogP 4.47, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: TVKIRVYPJXUSLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 732.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 312.29, ALogP 1.57, HBA 5, HBD 4, PSA 116.22, QED 0.54
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4nc(C)ccc4F)ncc3C)c12
InChIKey: JZIQEQUBVSUUPN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 374.42, ALogP 5.2, HBA 5, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(C)c4ccccc34)c3c(N)ncnc32)C1
InChIKey: KFYRXHYWURCCBT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.47, ALogP 2.92, HBA 7, HBD 1, PSA 94.86, QED 0.53
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: OCTNHAVNRLEEHJ-XJZSZEIDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 807.96, ALogP 1.1, HBA 7, HBD 9, PSA 260.73, QED 0.06
Compound (SMILES): Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCC2)NC3=O)ncn1
InChIKey: JEOHNIZYSBQLBI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 346.78, ALogP 1.59, HBA 7, HBD 3, PSA 114.93, QED 0.76
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: SUHSTQZPQZATNC-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 424.59, ALogP 5.63, HBA 4, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)N1CC(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: QIUTYGSXGXDJEI-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 510.57, ALogP 3.52, HBA 5, HBD 2, PSA 112.07, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCC(Nc2nc(Oc3c(C)cc(/C=C/C#N)cc3C)c3sccc3n2)CC1
InChIKey: YUZDXZRUOMKNCS-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIKey: MYNRZMIPPXBMLY-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.91, ALogP 4.01, HBA 8, HBD 1, PSA 118.07, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: JVTKSOWJHPPTJU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 495.53, ALogP 3.66, HBA 7, HBD 1, PSA 93.14, QED 0.52
Compound (SMILES): CC[C@@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-OAHLLOKOSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): CN1C(=O)CCc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc21
InChIKey: RKBUWZDAGOVIBD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.48, ALogP 5.02, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC(CN)CC2)c2ccc(C#N)cc2)cc1F
InChIKey: XDSLEWVHSUVCPM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD86 expression after 48 hrs by flow cytometric analysis
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.49, ALogP 2.91, HBA 5, HBD 1, PSA 82.59, QED 0.76
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: AFSPIZADIRHOAL-LEWNWLTKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 929.09, ALogP 4.05, HBA 7, HBD 7, PSA 217.28, QED 0.1
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C1(C(C#N)=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-])c1ccccc1-3
InChIKey: CGXIOTWPJFYRNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 591.68, ALogP 5.96, HBA 8, HBD 2, PSA 134, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(F)c3)cc1)C2.[Br-]
InChIKey: UGIYTGKWIIYFRQ-ZIOFAICLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 390.43, ALogP 4, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: GPUXNVYHKPLPND-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 407.9, ALogP 4.67, HBA 2, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LLCKWEISJGAWKL-NOLDGVLCSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged GRB7-SH2 (415 to 532 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) in 1 mM sodium phosphate buffer by SPR analysis
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 1417.52
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CCCO)c(=O)n1Cc1ccccc1
InChIKey: KIXJQQIGSIBLEV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.4, ALogP 1.25, HBA 8, HBD 1, PSA 90.76, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCOCC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIKey: XQILLMYCNXPKJS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.59, ALogP 5.8, HBA 3, HBD 0, PSA 21.28, QED 0.32
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4F)c32)ccc1Cl
InChIKey: GWILFXLYZBXXRV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 35180 nM (pChEMBL 4.449999809265137)
Descriptors: MW 549.45, ALogP 8.37, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): C[C@@H](O)[C@H](NC1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: KMKTZMSHPRWKSW-HPTJLLMFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.55, ALogP 1.75, HBA 6, HBD 4, PSA 94.06, QED 0.31
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccc3F)cc2)nc1C
InChIKey: LMMQXRPOQVNCHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 433.53, ALogP 3.37, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: OUTKNLODFSGJDT-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 603.17, ALogP 5.14, HBA 7, HBD 1, PSA 88.15, QED 0.42
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NC4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NKIXUWMHDOVYEY-DSSMMGBBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 627.85, ALogP 2.86, HBA 8, HBD 5, PSA 131.36, QED 0.26
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIKey: HCJQCTLLGILCCL-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 588.69, ALogP 4.08, HBA 8, HBD 1, PSA 97.38, QED 0.44
Compound (SMILES): N[C@@H]1CO[C@@H](CCCCCCCCOCC2CCCCC2)[C@H]1O
InChIKey: YZUVRSLQHFKWDB-QYZOEREBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.51, ALogP 3.4, HBA 4, HBD 2, PSA 64.71, QED 0.57
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1C(=O)c1ccc(N2CCOCC2)cc1
InChIKey: IZKSSKMISWVDEJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 495.56, ALogP 2.74, HBA 10, HBD 2, PSA 110.77, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(CCC3C(=O)Nc4ccccc43)CC2)cc1C
InChIKey: FHTCFDIRPCKGKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.48, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)c1cc2cccnc2c(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)n1
InChIKey: ICIBPEHFZOMXPM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.62, ALogP 5.59, HBA 6, HBD 0, PSA 45.15, QED 0.4
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4(F)F)cc1
InChIKey: LYJSPCIIWWKSML-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysis after 1 hr by IMAP assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 501.56, ALogP 3.5, HBA 9, HBD 0, PSA 73.89, QED 0.42
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc4c(c3)CCC4)C2)n2ncnc2n1
InChIKey: PMUIGVOIIHXIPC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 361.45, ALogP 2.94, HBA 5, HBD 0, PSA 63.39, QED 0.7