lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)ccn2ncnc12
InChIKey: PUHKYYMZSXZVPU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 236.19, ALogP -0.75, HBA 6, HBD 3, PSA 116.82, QED 0.65
Compound (SMILES): NC(CCCCNCc1ccccc1)C(=O)N1CCCC1
InChIKey: XWLCWEHQOYSMLD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.42, ALogP 1.9, HBA 3, HBD 2, PSA 58.36, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: MZULNMCYEDRPJB-BUJSWSBBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 973.22, ALogP 0.79, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): Cc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: FXURBPTVRHGYKQ-CLCOLTQESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 450.6, ALogP 5.69, HBA 5, HBD 0, PSA 51.13, QED 0.34
Compound (SMILES): O=C(NCCn1ncccc1=O)c1ccc2ccccc2c1
InChIKey: YHCMGJAUNVKYMN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 293.33, ALogP 1.83, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Oc1ccccc1Cn1cncc1-c1cc2cc(Br)ccc2[nH]1
InChIKey: OGEAFRJSWWFKAT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO1 Enzymatic Inhibition Assay: A standard reaction mixture (200uL/well) containing 50mM potassium phosphate buffer (pH 6.5), 20 mM ascorbic acid (neutralized with NaOH), 200 ug/mL catalase, 10uM methylene blue, 6.25 ug/mL recombinant human IDO1 and 200 uM L-Tryptophan was added to the test compound dissolved in DMSO at a determined concentration. The mixture was incubated for 1 hour at 37C and the rection was stopped by adding 40uL/well of 30% (w/v) trichloroacetic acid. After heating at 65C for 15 min, 125 uL was transferred into a well of a 96-well microplate and mixed with 125uL of 2% (w/v) p-dimethylaminobenzaldehyde in acetic acid.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.23, ALogP 4.55, HBA 3, HBD 2, PSA 53.84, QED 0.56
Compound (SMILES): NCC(O)CNc1cc(N2CCCc3ccccc3C2)nc2ccccc12
InChIKey: DGQZVYKDPGIRQY-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.48, ALogP 2.92, HBA 5, HBD 3, PSA 74.41, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)n1
InChIKey: JXQMUGCMQSPGCS-OWJIYDKWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 5.79, HBA 4, HBD 1, PSA 68.65, QED 0.51
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc4c(c3)OCC4)cc21
InChIKey: HGLUSLQAEOTCFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.42, ALogP 3.97, HBA 7, HBD 1, PSA 95.7, QED 0.51
Compound (SMILES): COc1ccc(CNCCC(c2ccco2)c2ccccc2OC)cc1
InChIKey: UNWNWIIYCPDJPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.45, ALogP 4.61, HBA 4, HBD 1, PSA 43.63, QED 0.57
Compound (SMILES): C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OHOZGQXXXVZLBJ-NBOCEFNVSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 332.53, ALogP 4.55, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)nc3c(-c4ccc(OC)cc4)cccc3c2-c2ccc(OC)cc2)cc1
InChIKey: HUUGJYYXUMKZOY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 515.53, ALogP 8.28, HBA 4, HBD 0, PSA 40.58, QED 0.23
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NC(=O)Nc1c(Cl)cccc1Cl
InChIKey: TVAGQTILTIWFOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 17450 nM (pChEMBL 4.760000228881836)
Descriptors: MW 595.49, ALogP 7.12, HBA 8, HBD 3, PSA 109.87, QED 0.2
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1CCc1cccc(F)c1
InChIKey: UQZVETAHNPGFLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.45, ALogP 2.79, HBA 5, HBD 1, PSA 45.98, QED 0.77
Compound (SMILES): CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
InChIKey: BQNYTHNYGPJDQV-FHNILQQJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 552.98, ALogP 5.84, HBA 6, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12)c1ccncc1
InChIKey: KNYOIHVCEUZKLN-BJMVGYQFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.45, ALogP 4.08, HBA 7, HBD 0, PSA 112.17, QED 0.2
Compound (SMILES): Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(F)c(Cl)c3)s2)c(C)c1
InChIKey: LDOLQSURSFEWKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of recombinant human cytosolic PTPepsilon expressed in Escherichia coli BL21 (DE3) using E527-P-Q-pY530-Q-P-G-E-N-L536 as substrate after 60 mins by malachite green assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.87, ALogP 5.17, HBA 5, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)NC2CCN(Cc3ccccc3)CC2)c1O.Cl
InChIKey: FIBAEABKNXBHRO-RRHSQXQGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by UV spectrophotometric analysis
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 413.55, ALogP 2.05, HBA 6, HBD 4, PSA 93.01, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1N1CCOCC1
InChIKey: RDMAKZDUNYCYBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 542.71, ALogP 3.4, HBA 8, HBD 2, PSA 95, QED 0.44
Compound (SMILES): CSc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: OQEHCPBRUSXBPF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 400.73, ALogP 3.48, HBA 6, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCC(C(C)(C)O)CC3)cc2F)c1
InChIKey: IBOMSUFUDLNEOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 599.73, ALogP 3.91, HBA 9, HBD 2, PSA 117.12, QED 0.38
Compound (SMILES): COc1cc2nc(/C=C/c3ccccc3F)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: LURVYCXAFHAYTA-BQYQJAHWSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 515.61, ALogP 3.36, HBA 7, HBD 2, PSA 119.67, QED 0.45
Compound (SMILES): Cc1cnc(Nc2cc(C(F)F)cc(N3C[C@@H]4C[C@H]3CN4C)c2)nc1Nc1cccc(CO)c1
InChIKey: YEIUDINBUZEVJW-VXKWHMMOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.54, ALogP 4.59, HBA 7, HBD 3, PSA 76.55, QED 0.47
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(c2ccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)cc2)C(N)=N1
InChIKey: ZUZSUMBWTMASEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spectrophotometric method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 556.63, ALogP 3.54, HBA 12, HBD 2, PSA 159.38, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: FAPLZTCWLDSVKJ-PUIZYEDGSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 917.01, ALogP -1.02, HBA 13, HBD 12, PSA 350.85, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2N(CC(N)=O)C1=O
InChIKey: ZQIRZGGSGXQVGG-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 566.66, ALogP -0.81, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(-n2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)cc1
InChIKey: KQZKHLLDWAWAAK-LQKURTRISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.68, ALogP 4.92, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)cc3)c2)n1
InChIKey: PZTOQUYAFGGWNQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 591.73, ALogP 5.74, HBA 8, HBD 2, PSA 122.75, QED 0.24
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc4ccccc4c3)cc21
InChIKey: FCSUUZWMIFEIJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 334.21
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)c1
InChIKey: CFBBNKTYQXLBCJ-KRWDZBQOSA-N
Target: Leucyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q386D9
Assay: Inhibition of Trypanosoma brucei LeuRS assessed as reduction in protein synthesis pretreated for 20 mins in presence of [14C]Leu followed by ATP addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 591.94, ALogP 3.17, HBA 7, HBD 4, PSA 139.62, QED 0.33
Compound (SMILES): COc1ccc(COc2coc3cccc(CC4CCCCC4)c3c2=O)cc1
InChIKey: RWMAAHWTZRJGGE-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.47, ALogP 5.5, HBA 4, HBD 0, PSA 48.67, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)cc1
InChIKey: PBLAWKKTGRCBQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.38, ALogP 2.47, HBA 6, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(O[C@@H]3CCOC3)c2n1
InChIKey: DVLVYFPEVHXTKT-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 557.58, ALogP 4.3, HBA 9, HBD 2, PSA 124.56, QED 0.33
Compound (SMILES): Clc1ccc2nc(N3CCNCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: DBXMJQFVRQOIHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 369.86, ALogP 3.04, HBA 6, HBD 3, PSA 81.76, QED 0.66
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(Cc1cccc(Br)c1)CC2
InChIKey: UYRUHHLEYUGTMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.27, ALogP 4.04, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): O=C(NCCCl)NCCCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21
InChIKey: NJASXENAYFDUMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.99, ALogP 5.31, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1
InChIKey: ROXCMZCRKWPGCG-HOYKHHGWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 578.64, ALogP 3.43, HBA 6, HBD 1, PSA 81.67, QED 0.48
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NC(=O)CN)c2c1
InChIKey: HDIYBJWRKYJODL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.45, ALogP 3.53, HBA 4, HBD 2, PSA 71.25, QED 0.73
Compound (SMILES): Cn1cnc2nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c(=O)c21
InChIKey: OJCLWOIWNFFVCE-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.42, ALogP 1.12, HBA 8, HBD 1, PSA 105.76, QED 0.73
Compound (SMILES): COc1cccc(-n2nc(C(=O)NCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: ZNNZLFUKMLGYQJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.44, ALogP 1.2, HBA 10, HBD 3, PSA 146.06, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: RQGGFOMVIRTVLQ-HJTYUDIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1286.5
Compound (SMILES): Cc1csc(C(C)(O)c2n[nH]/c(=N\C(=O)c3c(F)cccc3F)s2)n1
InChIKey: KWAOUIWSWOMRRH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using dodecenoyl-CoA as substrate in presence of NADH by fluorimetric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.42, ALogP 2.51, HBA 6, HBD 2, PSA 91.23, QED 0.73
Compound (SMILES): Cc1ccccc1C[n+]1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1.[Br-]
InChIKey: SSBJSWJHACBREO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(F)(F)F)C1=O
InChIKey: LDPBOBQZOFLMLU-IZHWHUGBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 518.49, ALogP 3.54, HBA 5, HBD 2, PSA 108.05, QED 0.61
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(COC(=O)C(C)(C)C)c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: NIEJAAFQUJQWCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 698.86, ALogP 4.4, HBA 11, HBD 0, PSA 117.64, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Oc2ccc(O)cc2)c1
InChIKey: RNZIQWAYKILIRQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): Clc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: XAJIUQJGEWGZBC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CN(C)c1ccccc1/C=C1\SC(=O)NC1=O
InChIKey: QXLGDSAFZXPNCP-YFHOEESVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 248.31, ALogP 2.08, HBA 4, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=c1[nH]c2c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12
InChIKey: CMSGVURZCKVOGX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.23, ALogP 4.13, HBA 2, HBD 2, PSA 53.09, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2cccnc2)cc1
InChIKey: IGORBCIWJVETIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 302.36, ALogP 1, HBA 5, HBD 1, PSA 88.65, QED 0.92
Compound (SMILES): O=C1/C(=C/c2ccccn2)Cc2ccccc21
InChIKey: SQKDIBYWOIDSOX-ZRDIBKRKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 221.26, ALogP 2.9, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CN(C)C1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4cccc5ccccc45)c3c2)C1
InChIKey: SYRXVDLZFPQOOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 427.55, ALogP 5.52, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)c(O)c2)o1)Oc1ccc(OCc2ccccc2)cc1
InChIKey: NXSAZMXSAWVIAJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.47, ALogP 4.42, HBA 9, HBD 2, PSA 114.91, QED 0.17
Compound (SMILES): Cc1ccc(-n2c(C)c(C)c3c2CCC(F)(F)C3)cc1O
InChIKey: WEIJTELXCMSLSZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 291.34, ALogP 4.23, HBA 2, HBD 1, PSA 25.16, QED 0.84
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3ccc(OC)cc3n2)cc1
InChIKey: NDJLPEQJWHKEBM-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 528.65, ALogP 6.15, HBA 7, HBD 0, PSA 62.28, QED 0.23
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(Br)c1)NC(=S)N3)CCCC2
InChIKey: RTYBGCWRXWDNEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.32, ALogP 3.69, HBA 3, HBD 3, PSA 62.97, QED 0.65
Compound (SMILES): CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIKey: CAGWOYBCTPGQGT-FTJBHMTQSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 453.65, ALogP 3.55, HBA 4, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(Nc3cccc(Cl)c3)c2C#N)cc(OC)c1OC
InChIKey: ZUEVJFDYYRBRST-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 2390.11 nM (pChEMBL 5.619999885559082)
Descriptors: MW 519.03, ALogP 6.73, HBA 8, HBD 1, PSA 89.29, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccccc4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: KICCZSSQEWWJQQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 629.74, ALogP 5.45, HBA 9, HBD 2, PSA 114.49, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: QKVRQCFYRIBQQL-POPCVQDUSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 683.9, ALogP 1.39, HBA 7, HBD 5, PSA 183.04, QED 0.29
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccc(Cl)cc4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: JRKZBPCKXZEIID-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 599.14, ALogP 6.32, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1
InChIKey: HUJRJJNOPIQEAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.59, ALogP 3.3, HBA 8, HBD 2, PSA 138.25, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCCC1Cc1ccccc1
InChIKey: QAUBWXTZKQAPJV-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.46, ALogP 3.34, HBA 4, HBD 1, PSA 70.5, QED 0.77
Compound (SMILES): O=C1N(Cc2ccccc2)C(c2ccccc2)=NC1(Nc1ccccn1)C(F)(F)F
InChIKey: KOXKQRAWCPUFDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.4, ALogP 4.24, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): CN(CCCNCc1ccc(Cl)cc1)Cc1ccccc1
InChIKey: FHDBCFMWQMCVRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 302.85, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1
InChIKey: PIBKKQFQADCDAW-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cccc(F)c1
InChIKey: QORRHTANWGRWAQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.59, ALogP 3.7, HBA 6, HBD 2, PSA 82.53, QED 0.53
Compound (SMILES): O=C(O)CC(NC(=O)c1cccc(Br)c1)c1ccccc1
InChIKey: QFFSKSLMEVABHN-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.2, ALogP 3.39, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): COc1cc(/C=C/c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1
InChIKey: FHWDYHYHAMRIIE-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 603.62, ALogP 5.9, HBA 8, HBD 1, PSA 96.22, QED 0.19
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3ccccc3C(F)(F)F)cc2C#N)cc1OC.[Br-]
InChIKey: HGYLBQDHMNYTER-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 455.46, ALogP 4.75, HBA 4, HBD 0, PSA 63.2, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: BAXYWZLAFRQNMU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.89, ALogP 2.51, HBA 6, HBD 2, PSA 105.98, QED 0.64
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCCC3)nccc12
InChIKey: SPMFDQUQCCKLTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 267.33, ALogP 3.32, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): CC(C(=O)NCc1ccccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: JSZGBCFJTCDDGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 400.4, ALogP 4.66, HBA 4, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc(-c3cnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: SLGSTTFVPOMPGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 415.49, ALogP 6.9, HBA 5, HBD 2, PSA 75.72, QED 0.34
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(OC)cc(OC)cc3n2)cc1
InChIKey: YXTIUOGLXGCFRY-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.68, ALogP 6.16, HBA 8, HBD 0, PSA 71.51, QED 0.2
Compound (SMILES): Cc1cccc(COc2cccc(Br)c2)c1
InChIKey: OUXWSKVQIIQRLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.16, ALogP 4.34, HBA 1, HBD 0, PSA 9.23, QED 0.81
Compound (SMILES): Cc1oc(-c2ccco2)nc1CN1CCN([C@@H]2CCc3ccccc3C2)CC1
InChIKey: XPRWZTNAGMLCGT-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.49, ALogP 3.92, HBA 5, HBD 0, PSA 45.65, QED 0.69
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NC2CCCC2)c2ccccc21
InChIKey: LXUAKYHBCXPDPG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.45, ALogP 4.61, HBA 5, HBD 3, PSA 100.43, QED 0.58
Compound (SMILES): OCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIKey: DUJFULDKIMTVNA-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by IonWorks patch-clamp electrophysiology assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.42, ALogP 3.26, HBA 5, HBD 4, PSA 94.06, QED 0.42
Compound (SMILES): CC1=C(c2cccc(C#N)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: FHYUQSOPLIGJND-JDLBOKMSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.61, ALogP 6.44, HBA 5, HBD 1, PSA 65.72, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3)SC[C@H]2C(=O)O)cc1
InChIKey: WDIDYNSUIJBGIF-GHTZIAJQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.48, ALogP 4.3, HBA 5, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: DFSDBFJUWANYES-SRCNDXSHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to full length human MDM4 by fluorescence polarization assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2109.47
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cc([S@@+]([O-])C3CCN(C(C)(C)C)CC3)ccc1OCC2
InChIKey: HUAOHTKULCUTBL-UMSFTDKQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta (unknown origin)
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 482.65, ALogP 4.15, HBA 8, HBD 0, PSA 84.06, QED 0.52
Compound (SMILES): COCCNc1ncnc2oc(-c3ccccc3Cl)nc12
InChIKey: VMRRJQDYRNBPMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 304.74, ALogP 3, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: JCKWXUSOUYEUJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 541.66, ALogP 4.5, HBA 10, HBD 3, PSA 112.47, QED 0.22
Compound (SMILES): Cl.NCCOCCOc1cc(/C=C2\Cc3cc(Cl)ccc3C2=O)ccc1O
InChIKey: IKFKFLOQMQGPCW-NSPIFIKESA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.84, ALogP 3.22, HBA 5, HBD 2, PSA 81.78, QED 0.57
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCC(=O)Nc1ccccc1N
InChIKey: HLRSMWOUOQSYFC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 700.71, ALogP 9.34, HBA 5, HBD 3, PSA 109.05, QED 0.11
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)c1
InChIKey: NJMOHQSIVVYFOC-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 491.59, ALogP 4.87, HBA 6, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)NCCS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PYLQCGWMLIXBLI-CPGWBBTNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 663.92, ALogP 6.57, HBA 6, HBD 3, PSA 147.07, QED 0.15
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(-c2ccccc2)n2ncnc12
InChIKey: HAHRLHGECNFABY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.29, ALogP 0.92, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3cccs3)c2C(F)(F)F)cc1
InChIKey: OTCDLLASSKCSOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.38, ALogP 2.23, HBA 7, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CC(=O)c1cc2ccc(Cl)cc2oc1=O
InChIKey: NLCSZBMHKPLFFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4529.4 nM (pChEMBL 5.340000152587891)
Descriptors: MW 222.63, ALogP 2.65, HBA 3, HBD 0, PSA 47.28, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2
InChIKey: CMSYOXFBNZPEJB-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.34, ALogP 3.46, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CC1CCC(=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIKey: BUYNZYYNDRLWHU-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C3CCOCC3)c2=O)c1F
InChIKey: CFCSFYDCTIQETN-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 503.52, ALogP 3.21, HBA 7, HBD 1, PSA 88.48, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: IZFCRJANPOSXGS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.35, ALogP 5.88, HBA 7, HBD 1, PSA 124.09, QED 0.29
Compound (SMILES): COc1cccc(CN2C(=O)CCCCCCCCCCCCCNC(=O)C2c2c(C(=O)O)[nH]c3cc(Cl)ccc23)c1
InChIKey: YVDOGOLTXABNHK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 596.17, ALogP 7.41, HBA 4, HBD 3, PSA 111.73, QED 0.28
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(NCCN(C)C)nc5)cc4c32)C1
InChIKey: AHPIVIUDORXVPM-CALCHBBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 464.55, ALogP 3.41, HBA 8, HBD 1, PSA 77.21, QED 0.45