lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CC8(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO8)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIKey: PYADIRWBEZFPNH-DSNYFJJNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 794.91, ALogP 5.47, HBA 10, HBD 4, PSA 193.1, QED 0.17
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc4c(c3s2)OCCO4)c2ncn(C)c(=O)c2c1
InChIKey: PLYKLPHLXZKOJX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 399.86, ALogP 3.94, HBA 7, HBD 0, PSA 66.24, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: DXMNNQKTEBVYKD-GFMRDNFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 536.43, ALogP 2.7, HBA 6, HBD 2, PSA 135.76, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(N(C)C)cc1)OB2O
InChIKey: ISUNOYZLVNVLGY-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 283.14
Compound (SMILES): N=C(N)NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIKey: OLKLYCUIXLWVDJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 488.49, ALogP 4.08, HBA 4, HBD 3, PSA 100.03, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3ncc(Br)cc23)c1
InChIKey: KJFGBDYZIORKKA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 331.17, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJFJMZPLMDARIZ-JVACCQEYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 916.06, ALogP -5.32, HBA 12, HBD 18, PSA 452.72, QED 0.03
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2
InChIKey: VPULZPFYNNWXPO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 343.6, ALogP 3.11, HBA 4, HBD 1, PSA 72.11, QED 0.85
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2[nH]c(=O)n3Cc2ccccc2)c1
InChIKey: HAJBVPAHTUVAOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.48, ALogP 3.85, HBA 4, HBD 2, PSA 59.05, QED 0.45
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(-c3ccccc3)c2cc1OC
InChIKey: SGDVHZQAEVPQQO-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 29.33 nM (pChEMBL 7.53000020980835)
Descriptors: MW 342.4, ALogP 4.98, HBA 4, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): CCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4nnc(C)[nH]4)c(=O)[nH]3)cc21
InChIKey: QNKDNTXTBBMFAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.48, ALogP 4.08, HBA 5, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): Brc1c[nH]c2ncccc12
InChIKey: VJDGIJDCXIEXPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): COC(=O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIKey: ZEKQEOWOPCPOAR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.32, ALogP 1.35, HBA 9, HBD 1, PSA 116.68, QED 0.66
Compound (SMILES): CCCCc1oc2ccc(S(N)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: IUYFUICXLFCWDW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 542.74, ALogP 6.32, HBA 6, HBD 1, PSA 102.84, QED 0.16
Compound (SMILES): Cc1nc2ccc(/N=C/c3ccccc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: GXVBYOMQUDRGHQ-DHRITJCHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.87, ALogP 5.36, HBA 6, HBD 1, PSA 75.67, QED 0.4
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)cc43)C[C@@H]21
InChIKey: QJWFVIVYQTUNSR-DNCGZWEUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): O=C(NNC(=O)c1ccc(C(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: OTMWPBGSJXZOIA-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 36260 nM (pChEMBL 4.440000057220459)
Descriptors: MW 381.4, ALogP 3.62, HBA 2, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1C(F)(F)F
InChIKey: LTJIGAMNBRSHQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.4, ALogP 2.93, HBA 8, HBD 3, PSA 107.78, QED 0.67
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: BOADXZOXJDNMTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.6, ALogP 3.98, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)ccc34)sc2c1
InChIKey: VFPPYKFQDRRDKN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 370.86, ALogP 4.79, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): COc1cc(C(=O)O)ccc1OCc1ccc(Cl)cc1
InChIKey: YMRCVEFBDPOBEK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.72, ALogP 3.63, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1cccc(Cl)c1
InChIKey: APOTUSGMZRAPHK-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 295.73, ALogP 2.97, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): COCCNC(=O)c1ccc(CCNc2ncnc3ccc(C#N)cc23)cc1
InChIKey: DJDSVNGBIWOUMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.43, ALogP 2.53, HBA 6, HBD 2, PSA 99.93, QED 0.59
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cccc(Cl)c2)CC1
InChIKey: ADLYGOBIXREWMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.88, ALogP 4.85, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Oc1c(F)c(F)cc(-c2nc(-c3ccc(-c4ccsc4)cc3)no2)c1F
InChIKey: RIYSKGFVNNSQLL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 obtained from IL-beta stimulated human A549 cells microsomes assessed as residual activity by measuring conversion of PGH2 to PGE2 by cell-free RP-HPLC method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.34, ALogP 5.26, HBA 5, HBD 1, PSA 59.15, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2CCC[C@H](OCc3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)s1
InChIKey: GHIYYCUTSNOOKM-GMAHTHKFSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 476.43, ALogP 6.68, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)nsc2c1
InChIKey: UGLDVVCTNWZMBF-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.95, ALogP 4.9, HBA 6, HBD 4, PSA 94.48, QED 0.3
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)cc4F)CC3)c2n1
InChIKey: FKYJTRSZYAUQIF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): Cc1cc(-c2nn3cc(C)nc3s2)c2ccn(C)c(=O)c2c1
InChIKey: TWIPZPGFBFICMQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 310.38, ALogP 2.93, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Cc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCF)c2c(=O)[nH]1
InChIKey: NRNCNVFYSNFESE-VIFPVBQESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.33, ALogP 3.57, HBA 4, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): O=C1CCCC/C=C/CCCCOc2cccc(c2)CCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: SJESMAVOFJCTMV-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 562.74, ALogP 6.08, HBA 8, HBD 2, PSA 118.99, QED 0.32
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccccc1
InChIKey: YRRYGKYWFQIDQT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.94, ALogP 3.6, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC[C@@H]3CCCNC3)n2)cn1
InChIKey: QSXWOLHIAYKFGE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.37, ALogP 2.92, HBA 7, HBD 3, PSA 98.55, QED 0.74
Compound (SMILES): Clc1cnc(COc2ccc3sncc3c2)s1
InChIKey: NWMWFXIRANPUCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.78, ALogP 3.99, HBA 5, HBD 0, PSA 35.01, QED 0.73
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)n2)s1
InChIKey: JANDQTUCESQHRD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.61, ALogP 4.09, HBA 8, HBD 3, PSA 95.07, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1
InChIKey: MHMMSRRCNUZGQH-KWSYBWAHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 612.75, ALogP 3.87, HBA 8, HBD 3, PSA 134.63, QED 0.22
Compound (SMILES): COc1cc(-n2cc(CCCCN)nn2)ccc1-c1nc(CCc2ccc(-c3ccccc3)cc2)cs1.O=C(O)C(F)(F)F
InChIKey: XPBIDFHBORLYDO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 509.68, ALogP 6.13, HBA 7, HBD 1, PSA 78.85, QED 0.22
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCC/C=C/COc3cccc2c3)cc1OC
InChIKey: CJICCQJQZUCWHW-LCWXHYGYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): O=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: LIXFMKDDQVDRQF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.7, ALogP 5.91, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: SECDZDWRLPONSX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.55, ALogP 5.23, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): Ic1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(I)cc2)cc1
InChIKey: VJCZDNMFQRHICM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 597.24, ALogP 5.4, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): N#Cc1ccc2ncnc(NCc3ccc(Cl)c(C(=O)N4CCOCC4)c3)c2c1
InChIKey: MQZSJFVVSGBHEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.86, ALogP 3.24, HBA 6, HBD 1, PSA 91.14, QED 0.71
Compound (SMILES): N=C(N)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1F
InChIKey: RTSSVFHDMOSAKC-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.33, ALogP 1.28, HBA 5, HBD 3, PSA 109.16, QED 0.48
Compound (SMILES): CCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: SDUXEEOWHQUOQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 429.51, ALogP 4.63, HBA 5, HBD 1, PSA 76.49, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: JAYJCKDEPAKXQN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.2, ALogP 3.76, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: MZIABAQLPQXTPW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Antagonist activity at human GPR174 by CRA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.47, ALogP 4, HBA 5, HBD 2, PSA 97.97, QED 0.55
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)n2)ccn1
InChIKey: CRHVINMFNBHYPE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.39, ALogP 3.88, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: SBGFSMMTXHUZPP-MCGLDJKNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) using FITC-DGpYPEPA-NH2 as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 27290 nM (pChEMBL 4.559999942779541)
Descriptors: MW 700.64, ALogP -2.6, HBA 10, HBD 9, PSA 304.09, QED 0.08
Compound (SMILES): CC(NC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: QAGYHZWOVUDMEC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 423.6, ALogP 5.48, HBA 2, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(OCc4ccc(C(F)(F)F)cc4)ccc(c23)C1=O)NO
InChIKey: BGNXNEWULAUBJY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.47, ALogP 5.1, HBA 5, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: ASWCBBNLAGVQQG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 484.57, ALogP 4.01, HBA 8, HBD 1, PSA 107.72, QED 0.49
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: QEXVTTMBUODJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)CC(C)C)cc3oc2=O)c1
InChIKey: XCKXKVCYJBWRCJ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 486.59, ALogP 4.74, HBA 6, HBD 3, PSA 125.71, QED 0.38
Compound (SMILES): O/N=C(/Nc1ccc(F)c(Br)c1)c1ccc2occc2c1
InChIKey: NYHJHHQXBZKNEY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 349.16, ALogP 4.58, HBA 3, HBD 2, PSA 57.76, QED 0.31
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(OC)c3)cccc21
InChIKey: MUCPECUFTPNDTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.46, ALogP 4.2, HBA 3, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4cccc(S(C)(=O)=O)c4)c3n2)cc1
InChIKey: QXZQWTRSWYLAFO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 666.63, ALogP 6.68, HBA 9, HBD 1, PSA 106.42, QED 0.16
Compound (SMILES): CCc1cccc(CC)c1-n1c(CC2CCOC2)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: HBDNDABWGQBBRY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 617.21, ALogP 6.03, HBA 7, HBD 1, PSA 76.46, QED 0.26
Compound (SMILES): CC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ORGSYOYPBHRLOD-COMQYEOFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): CC(C)C(c1noc(=O)[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: SNNSIKGKUFYBPC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 379.39, ALogP 3.8, HBA 4, HBD 2, PSA 91.75, QED 0.56
Compound (SMILES): CC#C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: FHQZFPFZPQDYFM-HNAYVOBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.36, ALogP 2.08, HBA 7, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): O=C(CCn1c2ccncc2c2cc(F)ccc21)N1c2ccccc2Sc2ccccc21
InChIKey: GUDOKVFOWONHLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 439.52, ALogP 6.55, HBA 4, HBD 0, PSA 38.13, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: GHIRKOYLRMQNAF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): COCc1cc2cc(/C(=N\O)Nc3cccc(Cl)c3)ccc2o1
InChIKey: HARIVYWUDHOZMW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.77, ALogP 4.48, HBA 4, HBD 2, PSA 66.99, QED 0.32
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: ZCWYMWXQUDCIMC-WFGRIKRVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1103.4
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): OCc1cc2cc(/C(=N\O)Nc3cccc(Cl)c3)ccc2o1
InChIKey: DVRLPYGYXYMBEM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 316.74, ALogP 3.83, HBA 4, HBD 3, PSA 77.99, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: AMCDPKQPHBEJPE-OKILXGFUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 357.41, ALogP 3.26, HBA 5, HBD 1, PSA 63.58, QED 0.66
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Cl)c1
InChIKey: MPMFXIWOYQFEJJ-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 328.77, ALogP 5.28, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]cc(-c5cnn(C)c5)c4c3N(C)C2=O)c1F
InChIKey: NPGYONKUZUAQBC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 454.44, ALogP 3.84, HBA 6, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3c(C)nc4ccc(F)cc43)C[C@@H]21
InChIKey: NECGITWPQWCZSJ-MZSWFSNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 425.94, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)OC2CCC2)nn1C1CCCC1
InChIKey: ALYYZVVXNBGYOX-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 552.72, ALogP 5.14, HBA 8, HBD 1, PSA 94.92, QED 0.36
Compound (SMILES): CCNC(=O)c1cc(Cc2cccc(F)c2)nc(-c2cn(C)nn2)c1
InChIKey: AVJFBBZXWYKMFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.37, ALogP 2.36, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: LEMAWFGKUOAYFC-LSXRPJQPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1035.3
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)C2CC2(F)F)nc1-c1cnn(C(C)C)c1
InChIKey: ULVGHBLPDHPYKM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 1, PSA 75.94, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: PRXDKQXVDAQOOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.46, ALogP 0.99, HBA 5, HBD 1, PSA 100.78, QED 0.86
Compound (SMILES): O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BEYPVZLSMWIZRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 683.77, ALogP 3.43, HBA 9, HBD 5, PSA 191.69, QED 0.11
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: KDWBGQNKDSYKCT-NPZFNFPTSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 487.01, ALogP 5.87, HBA 5, HBD 3, PSA 85.94, QED 0.3
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HXJQDPCFXDGJBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.66, ALogP 6.78, HBA 6, HBD 1, PSA 64.59, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc(OC)c1O
InChIKey: ZOHWDHISAPBPKM-KWSYBWAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 65.05 nM (pChEMBL 7.190000057220459)
Descriptors: MW 628.81, ALogP 4.58, HBA 8, HBD 3, PSA 125.4, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QTECJQOZTQHYKR-AHMTVAMISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.1023 nM (pChEMBL 9.989999771118164)
Descriptors: MW 674.89, ALogP 2.12, HBA 8, HBD 6, PSA 176.15, QED 0.09
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNC(=O)CC4)c3)ncc2C)s1
InChIKey: REOUVJBYQCRCTD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.55, ALogP 3.33, HBA 8, HBD 3, PSA 95.07, QED 0.58
Compound (SMILES): CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
InChIKey: MMVLETOTGHDVPQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-AURKA (residues Ser123 to Ser401) (unknown origin) expressed in Sf9 insect cells using tetra(-LRRASLG) peptide as substrate incubated for 90 mins by ATP Kinase Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 526.07, ALogP 5.37, HBA 8, HBD 3, PSA 104.3, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: MCGLRFLLAOJLCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 604.53, ALogP 3.62, HBA 7, HBD 3, PSA 138.35, QED 0.32
Compound (SMILES): Cc1cccc(-c2cn(CCCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIKey: VLRBFMUNJPPZBK-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 511.62, ALogP 8.6, HBA 3, HBD 1, PSA 51.46, QED 0.21
Compound (SMILES): CCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIKey: CCSYRVYORQUIJU-SUMWQHHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.36, ALogP 3.31, HBA 5, HBD 1, PSA 50.16, QED 0.83
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1ccn(C)n1
InChIKey: WSFYPNXYOYVDIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.25, ALogP 3.64, HBA 6, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCC/C=C/COc3cccc2c3)cc1OC
InChIKey: YBURQPQNUVSQHI-LCWXHYGYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4F)CC3)c2n1
InChIKey: IJZXBWJKPBRXAR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.38, ALogP 4.32, HBA 5, HBD 1, PSA 50.28, QED 0.36
Compound (SMILES): CCCCc1cc2c(OC)cc(C3(CCCC)CCCC3)cc2oc1=O
InChIKey: ZEJOMTAOZJFZAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.51, ALogP 6.15, HBA 3, HBD 0, PSA 39.44, QED 0.53
Compound (SMILES): CC(C)C(CN1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: MVOUVMVMVNWNFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.6, ALogP 3.65, HBA 4, HBD 1, PSA 73.48, QED 0.6
Compound (SMILES): Cc1ccc(C2=C(C(=O)NC3CCCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: PKWVFKGYTPVIRB-NDEPHWFRSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 582.58, ALogP 6.9, HBA 3, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CC5CCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: ZNORSSZINYHFFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 671.75, ALogP 4.61, HBA 10, HBD 1, PSA 114.59, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: XFWKZAVAUFWTHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 522.59, ALogP 1.62, HBA 11, HBD 1, PSA 141.59, QED 0.36
Compound (SMILES): CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: JQAJLJATQDBWKS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 589.21, ALogP 6.65, HBA 6, HBD 1, PSA 67.23, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FBFNOTYMUDSZOW-DTHBNOIPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 332.33, ALogP -2.5, HBA 7, HBD 5, PSA 159.18, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)CC2)ccc1O
InChIKey: MUHIHOQVQVDBRM-WEVVVXLNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14850 nM (pChEMBL 4.829999923706055)
Descriptors: MW 370.42, ALogP 2.9, HBA 4, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3nc(-c4ccccc4)cn3c2)CC1
InChIKey: GOQZMCCBUBCPNK-WGSAOQKQSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.49, ALogP 4.06, HBA 4, HBD 2, PSA 66.63, QED 0.72
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]1CO2
InChIKey: KHPIIHSTQOPLRB-IFMALSPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 441.48, ALogP 2.95, HBA 7, HBD 1, PSA 103.17, QED 0.38
Compound (SMILES): Cn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O
InChIKey: OURYKCRLLYNLDL-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 531.43, ALogP 3.74, HBA 9, HBD 1, PSA 111.77, QED 0.26