lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(-n5cccn5)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: SMFVPMXHELBSIA-MZKRTTBSSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.59, ALogP 4.12, HBA 9, HBD 3, PSA 119.7, QED 0.32
Compound (SMILES): COc1cc2c3ccccc3c(=O)n(CCN(C)C)c2c2ccccc12
InChIKey: RBIMWYWDTLKDJQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-Cy5-GATCTAAAAGACTT-pY-3' as substrate measured after 15 mins by gel based fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.43, ALogP 3.88, HBA 4, HBD 0, PSA 34.47, QED 0.53
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H](O)C[C@H]3C)ccn2)c1
InChIKey: LAFWBNFWZJNLPH-VCBZYWHSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.57, ALogP 2.91, HBA 8, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): O=C(CCl)N1CCC2(CC1)SCC(=O)N2CCc1ccc(-c2ccccc2)o1
InChIKey: JSYURUQAYICCKC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 418.95, ALogP 3.62, HBA 4, HBD 0, PSA 53.76, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)c(S(=O)(=O)N2CCCC(F)(F)C2)c1)c1ccncc1N1CCC2(CC1)CC2
InChIKey: AVFRQNROLARURO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 508.57, ALogP 4.27, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)c1ccoc1
InChIKey: ZMGOYEZGTTXOIX-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Positive allosteric modulation of human D2 receptor expressed in CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation by measuring dopamine EC50 at 0.01 nM pretreated for 10 mins followed by forskolin stimulation for 5 mins and measured after 1 hr by HTRF assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.32, ALogP 0.71, HBA 5, HBD 2, PSA 97.64, QED 0.72
Compound (SMILES): CCc1nnc(-c2cc3c(nc2C)[nH]c2c(C4CC4)cccc23)o1
InChIKey: DXXZOFZXQIETTG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.38, ALogP 4.51, HBA 4, HBD 1, PSA 67.6, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)O)[C@H](C)CC
InChIKey: KAFLPIUJHGJTGR-HKRHCRTRSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 spike protein receptor-binding domain by biolayer interferometry (BLI) assay
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 2979.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](C)CC)CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SKHULCLEUPJABS-LOIVHZOFSA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 3529.32
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: HMEJIBLCAYZALI-CIVUBGFFSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 436.47, ALogP 1.61, HBA 10, HBD 4, PSA 140.57, QED 0.37
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccccc2F)nc1OCCO
InChIKey: TWXFUDMGBYNZEN-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 371.37, ALogP 3.04, HBA 7, HBD 2, PSA 99.72, QED 0.66
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: WCHGZXSHHGBVRF-ZCIWVVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 488.59, ALogP 3.51, HBA 9, HBD 4, PSA 131.34, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: FYZOUIJJKZBMFX-PRZLOVSESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards GIP receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 3376.89
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCC2)CN3)c1F
InChIKey: LPWDUOLOTCVMSN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.85, ALogP 3.67, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): COc1ccccc1-c1ccc(N2CC(N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1
InChIKey: QDIYECOMROZNBB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.52, ALogP 3.52, HBA 5, HBD 0, PSA 66.23, QED 0.6
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CNC1CCCC1
InChIKey: AACDACVOLOCWHA-BKUYFWCQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 559.67, ALogP 5.52, HBA 6, HBD 6, PSA 153.18, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: LXDBUOJUCHMDGB-FECDPLHUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using K4me2 peptide as substrate measured after 10 mins by peroxidase-coupled reaction assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1127.36
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CC5CCCO5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PGGPRTJGSSZYIU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 512.53, ALogP 4.23, HBA 6, HBD 0, PSA 69.48, QED 0.49
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC(O)C3(C)C)ccn2)c1
InChIKey: YWTQHYDXVXIVHN-UJONTBEJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 2.79, HBA 7, HBD 2, PSA 113.24, QED 0.58
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: VPVARGUKDSPVNN-GKCIPKSASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 591.96, ALogP 4.07, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1O)S(=O)(=O)CC=C2)Nc1cccc(F)c1Cl
InChIKey: AMGLNRJLPGXHSS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.8, ALogP 3.63, HBA 4, HBD 3, PSA 95.5, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(F)c(Cl)c2)nc(-n2nc(C)cc2C)n1
InChIKey: LBSKGGZCJBHZET-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 331.78, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: KJRSRHAWEMYUSP-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.45, ALogP 2.97, HBA 4, HBD 0, PSA 60.23, QED 0.85
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O
InChIKey: YMYJSOCTHBLSFF-QCILGFJPSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: FTPSZKPQBZORGY-MZTRBVECSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 432.53, ALogP 2.83, HBA 8, HBD 4, PSA 122.11, QED 0.38
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(C2CCOCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: LXIUVQMDFIXKHA-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.51, ALogP 4.63, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)C(F)(F)c1cccc(Cl)c1)c1ccc(OCC(=O)OC(C)(C)C)cc1)C(=O)C(F)(F)F
InChIKey: GOJCMRDSQICSDI-BKHJTQGXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 786.17, ALogP 6.15, HBA 7, HBD 3, PSA 139.9, QED 0.12
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccn2)c1
InChIKey: AXCWRXOITSPLLM-WNYOCNMUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 452.49, ALogP 1.96, HBA 7, HBD 2, PSA 113.24, QED 0.59
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(NC6CNC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: QANHDMLPQURLKC-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.58, ALogP 2.02, HBA 12, HBD 4, PSA 150.19, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(=O)cc1-c1ccccc1
InChIKey: KCHNFOMZBMKCDI-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.68, ALogP 4.54, HBA 5, HBD 1, PSA 82.85, QED 0.44
Compound (SMILES): O=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIKey: ILNHLDZVWJKULA-OWHBQTKESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.75, ALogP 4.36, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)n[nH]3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)CC1
InChIKey: NLZMBAXXJQITCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 66.58 nM (pChEMBL 7.179999828338623)
Descriptors: MW 553.72, ALogP 5.44, HBA 8, HBD 4, PSA 114.1, QED 0.21
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(Br)cc1
InChIKey: HORISOMNNFKRPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 9.19 nM (pChEMBL 8.039999961853027)
Descriptors: MW 351.21, ALogP 4.03, HBA 4, HBD 1, PSA 75.59, QED 0.76
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)COCCOCCNC(=O)OC(C)(C)C)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: BZMDBCCMRUNVOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 675.83, ALogP 2.09, HBA 11, HBD 4, PSA 187.67, QED 0.18
Compound (SMILES): NC(=O)c1nc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)no1
InChIKey: RVKLQHOHPVBRBF-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.47, ALogP 0.31, HBA 8, HBD 2, PSA 151.73, QED 0.62
Compound (SMILES): C[C@@H]1CNCCN1C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: PPCLIUCIULSXIK-TUHVGIAZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.6, ALogP 2.32, HBA 6, HBD 2, PSA 90.7, QED 0.73
Compound (SMILES): Cn1cc(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)cn1
InChIKey: FAIAGXIMVQKBOL-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.48, ALogP 4.87, HBA 3, HBD 2, PSA 62.71, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)Nc2cccc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: IWYHZRTVRDLJTJ-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.66, ALogP 3.7, HBA 7, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): CCCc1cn([C@@H]2C[C@H](CCc3ccc4ccc(N)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: PIXHAGOBURZQHG-SYMSJMEQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.56, ALogP 3.01, HBA 8, HBD 4, PSA 136.1, QED 0.36
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3ccncc3c2=O)C2(CCCC2)C1
InChIKey: ANHPWTHKZJWFMA-ACVCQEAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.63, ALogP 3.92, HBA 6, HBD 1, PSA 88.32, QED 0.72
Compound (SMILES): NC(=O)c1c(F)ccc(OCc2ccccc2C(F)(F)F)c1F
InChIKey: ZTXYGMHFCPWWEE-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 331.24, ALogP 3.66, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): Cc1c(Nc2ncc3ccc(N4C(=O)OC[C@@H]4C)cc3n2)cnn1C1CCOCC1
InChIKey: SMNQIERDNSZWJS-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 408.46, ALogP 3.57, HBA 8, HBD 1, PSA 94.4, QED 0.71
Compound (SMILES): C=CC(=O)N1CCN(CCCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: QHBVJFHZCWJZPO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.61, ALogP 2.98, HBA 9, HBD 1, PSA 111.63, QED 0.32
Compound (SMILES): Cc1cn([C@@H]2C[C@H](CCc3ccc4ccc(N)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: IDWQJAMQBBGRDO-IAECCPNBSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 2.37, HBA 8, HBD 4, PSA 136.1, QED 0.4
Compound (SMILES): CCN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: UMSBLTPKMWVNEW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.79, ALogP 3.5, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CNc1ccc2ccc(OC[C@@H]3C[C@@H](O)[C@H](n4cc(C5CCCC5)c5c(N)ncnc54)O3)cc2n1
InChIKey: FZMXQSIAXDAVST-CNDUHNDJSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.57, ALogP 3.99, HBA 9, HBD 3, PSA 120.34, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: DDPKNKQENKAOOH-RQZHXJHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=CC4CCC(C3)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: KJONLPCKILUYKI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.53, ALogP 7.8, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): Cc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3CO)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIKey: ZAICGYJCCFAMHG-JDQGPONISA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic substrate measured by microplate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 612.01, ALogP 5.11, HBA 8, HBD 2, PSA 126.13, QED 0.28
Compound (SMILES): CN(C)c1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: JFFZURPJTJNICY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.49, ALogP 3.96, HBA 5, HBD 2, PSA 89.95, QED 0.15
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCC12CCOC2
InChIKey: OSQKXKWCUVPKJP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.59, ALogP 2.89, HBA 6, HBD 1, PSA 87.9, QED 0.73
Compound (SMILES): COc1nc(-c2ccccn2)cc(-c2ccc(F)cc2)c1C#N
InChIKey: OBPKAOGZDKORTR-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.31, ALogP 3.83, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): Cn1c(NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: LPTPYXDNJGZBRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.66, ALogP 5.74, HBA 7, HBD 2, PSA 84.73, QED 0.26
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: QGYDWGDOUSDHOL-GCQDIAHQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 458.88, ALogP 2.93, HBA 9, HBD 3, PSA 120.34, QED 0.42
Compound (SMILES): O=C(NCC1CC(F)(F)C1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KXSQLMUDDMLDOD-SHTZXODSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.44, ALogP 5.91, HBA 1, HBD 2, PSA 44.89, QED 0.47
Compound (SMILES): CCC1CCN(c2nc(NC(C)(C)CO)cnc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIKey: BUEYDTKCBUSIGR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 532.71, ALogP 3.61, HBA 8, HBD 4, PSA 136.55, QED 0.38
Compound (SMILES): Cn1cc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIKey: DUGCOOPFHNAQML-AREMUKBSSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.53, ALogP 5.12, HBA 7, HBD 1, PSA 73.45, QED 0.4
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCC(F)(F)CC2)c1)c1cccnc1N1CCC2(CCC2)CC1
InChIKey: GEFLXKLJUXBZRY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 504.6, ALogP 4.52, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): NC(=O)Nc1cccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: ZFAAMUKWCLOMHO-DXEWXGHRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 1.42, HBA 7, HBD 5, PSA 152.31, QED 0.44
Compound (SMILES): CC1c2cc(C(O)c3cccc(N4CCN(C)CC4)c3)ncc2CN1S(=O)(=O)c1ccc(-c2ncco2)c(F)c1
InChIKey: KNADIEBZGBNTRN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.66, ALogP 3.97, HBA 8, HBD 1, PSA 103.01, QED 0.38
Compound (SMILES): Cn1c(NCCNc2c3c(nc4cc(F)ccc24)CCCC3)nc(-c2ccncn2)cc1=O
InChIKey: ORVLSQMVBKXRKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 445.5, ALogP 3.33, HBA 8, HBD 2, PSA 97.62, QED 0.44
Compound (SMILES): CCCCCCCOc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: QQHBQSOTACDLMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 369.46, ALogP 5.29, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3nc(NS(=O)(=O)C4CC4)ncc3F)cc2)n1
InChIKey: VLANLGDHORHZFQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP 3.29, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): COc1cc(CCC(=O)OCCc2ccccc2)cc(OC)c1O
InChIKey: QNEGWOQZIIYNHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 330.38, ALogP 3.13, HBA 5, HBD 1, PSA 64.99, QED 0.75
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)CC1
InChIKey: YFIGOXZDFNSYNP-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 528.04, ALogP 3.51, HBA 8, HBD 3, PSA 105.31, QED 0.43
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)c(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)cc2OP(=O)(O)O)cc1OP(=O)(O)O
InChIKey: REBFLNOBYPJKFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 residues) assessed as change in polarization by fluorescence polarization based displacement assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 730.08, ALogP 0.18, HBA 12, HBD 12, PSA 400.56, QED 0.12
Compound (SMILES): Cc1cc(C#N)cc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c12
InChIKey: CAVPQAUYRLLGPB-RPPGKUMJSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.87, ALogP 3.69, HBA 3, HBD 4, PSA 99.85, QED 0.31
Compound (SMILES): CC(C)Oc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1
InChIKey: CLSPZEIHDBZTAQ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.34, ALogP 4.35, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1N(CC(C)C)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: CAEUPBZZZIXUHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 543.69, ALogP 3.84, HBA 8, HBD 0, PSA 98.27, QED 0.52
Compound (SMILES): Cc1ccccc1COc1nn2c(=O)c(C)nnc2s1
InChIKey: DFSYVMKVZLMJDZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 288.33, ALogP 1.74, HBA 7, HBD 0, PSA 69.38, QED 0.73
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)CC1CCC(F)(F)CC1
InChIKey: KPQHPYCGCNGNPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.66, ALogP 5.7, HBA 4, HBD 1, PSA 66.48, QED 0.42
Compound (SMILES): NC(=O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: FPWLFBIYOVYZQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 449.46, ALogP 3.64, HBA 4, HBD 3, PSA 101.29, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(O)C2)n1
InChIKey: BKNLEOURALQEGE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.62, ALogP 1.33, HBA 9, HBD 4, PSA 147.99, QED 0.41
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C(F)(F)F)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: NXVSYULUHFMNFS-GCQDIAHQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.43, ALogP 3.3, HBA 9, HBD 3, PSA 120.34, QED 0.36
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCC4(CC3)OCCO4)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: KVMOBEVPRZAKSU-AREMUKBSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 599.73, ALogP 4.04, HBA 7, HBD 1, PSA 101.31, QED 0.44
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3[nH]ncc3c2)[C@@H](O)[C@H]1O
InChIKey: VUIYJVMSFQZMGU-XKDXWZMYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 378.44, ALogP 1.81, HBA 7, HBD 4, PSA 125.87, QED 0.43
Compound (SMILES): CCNC(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: LIQFPLICHGGIFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.37, ALogP 4.48, HBA 5, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): CCCCCCCCOc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: IJJAHVXKDUSDSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.49, ALogP 5.68, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCCOC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: JMEWXPMTUNGUNR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 512.53, ALogP 4.4, HBA 6, HBD 0, PSA 69.48, QED 0.51
Compound (SMILES): CCc1cc(=O)c2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2[nH]1
InChIKey: DCIJPQWGHJDJGD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 480.57, ALogP 5.04, HBA 7, HBD 2, PSA 111.71, QED 0.35
Compound (SMILES): CC(C)c1csc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2)n1
InChIKey: PVFVQXIELTUECE-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.51, ALogP 5.14, HBA 5, HBD 2, PSA 82.11, QED 0.46
Compound (SMILES): COc1cc(-c2ccnc(N)c2)ccc1Cl
InChIKey: XNQXYTWAWZWTHH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 234.69, ALogP 2.99, HBA 3, HBD 1, PSA 48.14, QED 0.87
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C[C@@H]5OCCO[C@H]5C4)n3)cc2)cc1
InChIKey: IQFTVSCKLJYHMJ-GSDHBNRESA-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 in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 643.71, ALogP 1.71, HBA 11, HBD 3, PSA 177.37, QED 0.34
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1cccc(OCCCN(C)C)c1)c1ccccc1
InChIKey: BAZWCFGJKBIYNJ-RQZHXJHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 401.55, ALogP 6.09, HBA 3, HBD 1, PSA 32.7, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
InChIKey: BPZJXMVSIPIQND-SSYIFFNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 1 hr by scintillation counting method
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1083.7
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4ccc(C#N)cc4)CC2)OCC3)cc1
InChIKey: FGGIUCGEJCQJDD-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-25-hydroxycholesterol from His-Flag-tagged human RORgammat LBD (309 to 508 residues) expressed in Escherichia coli measured after 4 hrs by Microbeta counter based analysis
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 563.75, ALogP 4.97, HBA 7, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(c5ccccc5)C(F)(F)F)CC4)ccc3C2=O)C(=O)N1.O=CO
InChIKey: QNRRWWBBLSTCBN-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.51, ALogP 3.93, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ncccc3CC[C@H]2C2CC2)C1=O
InChIKey: QFOWHCHCRRILAW-WXVAWEFUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 503.56, ALogP 2.71, HBA 6, HBD 2, PSA 120.94, QED 0.66
Compound (SMILES): CC(CO)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCC(F)(F)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: OIXDAMVDBPKVOT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 516.59, ALogP 3.11, HBA 8, HBD 4, PSA 113.85, QED 0.42
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C\CO4)NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: CPIWXACHUBZCIA-HOVLMQMBSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1344.64
Compound (SMILES): CCc1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: JKUDLQYSJOTGQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.54, ALogP 4.77, HBA 5, HBD 0, PSA 72.91, QED 0.58