lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: OYBVTGFAJIQMPF-RUDMXATFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 379.42, ALogP 2.67, HBA 4, HBD 4, PSA 103.45, QED 0.29
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: GQQZUOKDHQXDMF-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 554.53, ALogP 4.05, HBA 8, HBD 2, PSA 136.06, QED 0.36
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)c3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: GFRCXSOXCUBJFD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.77, ALogP 5.98, HBA 7, HBD 3, PSA 129.73, QED 0.14
Compound (SMILES): CCC[C@@H](CNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc(F)c(C(N)=O)c1F
InChIKey: JKXRGAUIDHCJSS-VIFPVBQESA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.36, ALogP 3.17, HBA 8, HBD 2, PSA 146.41, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)c1
InChIKey: IVIRQPXVDAKYJH-KEBDBYFISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.47, ALogP 4.19, HBA 6, HBD 2, PSA 93.73, QED 0.57
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1cccc(Br)c1
InChIKey: QGLLUDQHKDVKME-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.28, ALogP 3.89, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(NCC#Cc2ccc(Oc3ccccc3)cc2)ccn1
InChIKey: DSQMFZSVWNWYPP-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.36, ALogP 5.36, HBA 3, HBD 1, PSA 34.15, QED 0.63
Compound (SMILES): COc1cccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cnccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1
InChIKey: UAJRZQUOKUBPFX-XWGVYQGASA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 620.03, ALogP 3.61, HBA 7, HBD 3, PSA 139.38, QED 0.28
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCN(C)CCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: GMKBCIVCVYKVBE-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 609.78, ALogP 3.36, HBA 9, HBD 3, PSA 136.63, QED 0.4
Compound (SMILES): Cc1cc(Nc2cc(C(=O)O)ccc2F)nc(-n2nc(C)cc2C)n1
InChIKey: NGIDGTBXJDINCI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.35, ALogP 3.17, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MNCXDBZMFJGEHV-JPVKUASSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1635.92
Compound (SMILES): COc1ccc(OCCN2CCCC[C@@H]2C)cc1.Cl
InChIKey: FCAHELGPUURFTR-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 249.35, ALogP 2.95, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC)c(OC)c3)c3c(N)ncnc32)CC1
InChIKey: OTUXEWXWBIXPSF-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): Cc1nnn(C)c1-c1cc(F)c2c3ncc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: IUZLBZYYGQFQJZ-GDLZYMKVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-MYC (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): CC(C)c1cc(N)c2ccc(CCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: KEFWYUKBDIESMU-UHFFFAOYSA-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 491.64, ALogP 6.09, HBA 7, HBD 2, PSA 108.53, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(C1CCCO1)cn2-c1cncc(COc2cnc3ccc(N4CCC4)nc3c2)c1
InChIKey: OXUVBCAZGWKPJM-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 494.56, ALogP 3.98, HBA 10, HBD 1, PSA 117.1, QED 0.37
Compound (SMILES): CCCCC#Cc1ccc(NCC2CCOCC2)c(C(N)=O)c1
InChIKey: FWJJCUGMMHLTMI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.43, ALogP 3.17, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
InChIKey: KZXSELDQFWDHHK-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 522.53, ALogP 4.51, HBA 6, HBD 1, PSA 88.93, QED 0.42
Compound (SMILES): Cn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIKey: KPZDRPAVHKAOFN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.48, ALogP 4.2, HBA 4, HBD 1, PSA 68.17, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: WWVQEDHOKLQQAY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.52, ALogP 5.15, HBA 4, HBD 2, PSA 80.2, QED 0.33
Compound (SMILES): COCCOCn1c(S(C)(=O)=O)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DXEGZURWZZHACR-UHFFFAOYSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL N-terminal executioner domain (2 to 154 residues)(unknown origin) assessed as dissociation constant by TROSY-HSQC NMR titration analysis
Measurement: Kd = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 346.37, ALogP -1.54, HBA 10, HBD 0, PSA 114.42, QED 0.58
Compound (SMILES): CCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: GJPPOIFEILEWEW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.36, ALogP 3.48, HBA 6, HBD 1, PSA 108.21, QED 0.76
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: VRKUDBCWMXIDTK-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 507.5, ALogP 3.17, HBA 8, HBD 2, PSA 139.72, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2cccc(CN)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: YKQNTGRTHZHZEP-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.96, ALogP 4.97, HBA 7, HBD 4, PSA 117.57, QED 0.32
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OC(C)C)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: YXKYNIDPIWCVOW-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 496.59, ALogP 3.76, HBA 8, HBD 2, PSA 136.06, QED 0.43
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(OC)ccc23)c1
InChIKey: CHRPBPASKHFKEN-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.51, ALogP 3.85, HBA 8, HBD 2, PSA 94.06, QED 0.46
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: YDFHFXHZQDIBDG-AEBDBPTPSA-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 432.44, ALogP 3.6, HBA 3, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3cncc(F)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: KRISYAASNOGEET-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.36
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN([C@H](CO)c5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: JXYJEPOJLPUJQS-OZAIVSQSSA-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 447.54, ALogP 2.36, HBA 5, HBD 2, PSA 89.95, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@@](C)(F)C(F)(F)c3nncn3C)c2)nc(C2CC2)n1
InChIKey: KRKBTMWVOPCGNW-HXUWFJFHSA-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 430.43, ALogP 4.02, HBA 6, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): CCOC(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: OZVZHIFFUVLAST-QCBOHVIISA-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 6.301000118255615)
Descriptors: MW 562.75, ALogP 5.82, HBA 6, HBD 1, PSA 88.84, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCC(C)C2
InChIKey: QAICLNXJPPIDKY-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 424.59, ALogP 6.01, HBA 4, HBD 2, PSA 50.36, QED 0.4
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: ARCOJIXZDJYBCH-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): CC1(C)CC(=O)N(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: IQCPVFJIUGADAF-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.65, ALogP 4.06, HBA 7, HBD 3, PSA 110.69, QED 0.52
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccccc1F
InChIKey: VZJZANASSVMWGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.21, ALogP 3.59, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CP(=O)(OCC)OCC)cc3)nc12
InChIKey: QLJLTRNOVXPKPN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.52, ALogP 5.18, HBA 8, HBD 2, PSA 112.25, QED 0.28
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNC(=O)Oc1ccc3c(c1)CN1CCc4ccccc4C1N3C)O2
InChIKey: MCVNQICJOWJYHJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 640.83, ALogP 6.37, HBA 7, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1
InChIKey: YSTFHZSOPOSMKX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 423.92, ALogP 2.48, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(Cn1ccnc1)Nc1cccc(Br)c1
InChIKey: WOWBJVNVFQUMAE-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 35710 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.12, ALogP 2.28, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIKey: HJGFOCHMELDHHX-UHFFFAOYSA-O
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 674, ALogP 7.1, HBA 5, HBD 4, PSA 125.54, QED 0.04
Compound (SMILES): CC(CC1CCCCC1)C(=O)N1CCC(O)(CN2CC3(CCCCC3)CC2=O)C(C)(C)C1
InChIKey: ZJCDVLYPVQSKOK-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.68, ALogP 4.77, HBA 3, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3c(cn2)CCCC3)c1
InChIKey: GJOSTRXLHSHAEA-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 30 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 393.52, ALogP 4.19, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: NUUJOEUVBDQTTH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 2.47, HBA 6, HBD 4, PSA 117.27, QED 0.67
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(C)(=O)=O)n3)nc2)n1
InChIKey: WRXCBFTXBKGSGG-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 457.52, ALogP 2.02, HBA 9, HBD 2, PSA 148.95, QED 0.52
Compound (SMILES): O=C(NCCNS(=O)(=O)c1sccc1-c1ccccc1Oc1ccc(O)c(O)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FQZFVASYEXXPIM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 661.6, ALogP 6.76, HBA 7, HBD 5, PSA 136.99, QED 0.08
Compound (SMILES): Cc1cc(Nc2ncc(-c3cccnc3)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1OCCN1CCCC1
InChIKey: SNKIPAIHEQSWBK-KXLSXUBNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 525.66, ALogP 4.15, HBA 8, HBD 3, PSA 118.29, QED 0.34
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)ccc1OCCCN(C)C
InChIKey: BMQQKTCFTVTIDJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.62, ALogP 4.48, HBA 6, HBD 1, PSA 71.86, QED 0.35
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3C(=O)c3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: AHIVINZFCKUKLX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.52, ALogP 4.96, HBA 5, HBD 1, PSA 85.24, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1
InChIKey: BZSOOFCPERGONN-DENIHFKCSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 545.95, ALogP 4.48, HBA 5, HBD 4, PSA 112.22, QED 0.36
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: AVSRJYMYJIKOOD-FQKQOIFNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 629.08, ALogP 2.89, HBA 9, HBD 3, PSA 162.65, QED 0.22
Compound (SMILES): Nc1cc(OCc2cncc(-n3cc([C@@H]4CCCO4)c4c(N)ncnc43)c2)ccc1C(=O)N1CCNCC1
InChIKey: TVFITJZNBKSDEM-QHCPKHFHSA-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 514.59, ALogP 2.46, HBA 10, HBD 3, PSA 146.44, QED 0.33
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(O)C(C)(C)C3)ccn2)c1
InChIKey: NNVLSSXFDAINLL-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 2.65, HBA 7, HBD 2, PSA 113.24, QED 0.58
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc3n[nH]c(=O)n3n2)cc1
InChIKey: DPSAVSVODCGQIK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.31, ALogP 0.89, HBA 5, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): CCCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MILNGRIOFATLCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.86, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: SYBFJJUKUKOTOQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 928.14, ALogP 6.06, HBA 11, HBD 3, PSA 173.69, QED 0.08
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CF)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: JQXZSAKKKNNOQA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 552.62, ALogP 4.32, HBA 7, HBD 2, PSA 107.53, QED 0.53
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C[C@@H](c3ccccc3)CC2=O)C(C)(C)C1
InChIKey: FWVCCIREXASRFD-DNSVSACFSA-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 454.66, ALogP 4.6, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): CCN(Cc1cccc(-c2nc(N(C)C)no2)c1O)c1ccc2[nH]nc(C(=O)O)c2c1
InChIKey: XLKVCEGLTDAVLW-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.45, ALogP 3.11, HBA 8, HBD 3, PSA 131.61, QED 0.41
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(Br)ncc2=O)C2(CCCC2)C1
InChIKey: WVUVYLCGCNMUNT-QFADGXAASA-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 6.301000118255615)
Descriptors: MW 494.47, ALogP 4.14, HBA 5, HBD 1, PSA 75.43, QED 0.67
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccccc5C(=O)NO)cc34)C21
InChIKey: NKYMWFAJXDAVHN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 486.5, ALogP 4.15, HBA 5, HBD 3, PSA 97.9, QED 0.3
Compound (SMILES): CCc1cc(N2CCOCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: YLOZWGRXWJXLGC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.56, ALogP 3.92, HBA 9, HBD 1, PSA 104.21, QED 0.39
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(C3CCCCC3)cc(C3CCCCC3)c2)n1
InChIKey: PTGXEDBHOFVNBI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 499.7, ALogP 7.46, HBA 6, HBD 1, PSA 64.86, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)[C@H](O)CC[C@H]2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: FDJZHNUUNLWPHX-ZIAGYGMSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.34, ALogP 3, HBA 3, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1
InChIKey: HVVLTSHAUJYILM-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.48, ALogP 3.65, HBA 4, HBD 0, PSA 57, QED 0.63
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: XRDCELJQYUUVLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529.04, ALogP 4.39, HBA 8, HBD 1, PSA 97.44, QED 0.29
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](CCc4ccc5cnc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: AHIAGQXJTIGFLN-PCEGQDSGSA-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 529.58, ALogP 2.8, HBA 11, HBD 2, PSA 133.03, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1
InChIKey: QWSDRNYEGNKRGV-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.39, ALogP 5.09, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1nccs1
InChIKey: GNCMVIBSINGHPB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.65, ALogP 4.53, HBA 6, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): CCS(=O)(=O)N1CCN(c2nc(=O)c3cc(S(C)(=O)=O)cc([N+](=O)[O-])c3s2)CC1
InChIKey: HKSSDMSQRHFDFA-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.53, ALogP 0.44, HBA 10, HBD 0, PSA 147.86, QED 0.46
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CC5CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: FOHUGSWYSRNXAV-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 381.48, ALogP 2.04, HBA 4, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc([C@@](C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)n1
InChIKey: IVZQYJJDOPRART-HSZRJFAPSA-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 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 555.62, ALogP 3.96, HBA 7, HBD 3, PSA 124.52, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(N)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YVLLRTOXLOIJHL-LBPRGKRZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.86, ALogP 4.76, HBA 4, HBD 3, PSA 97.11, QED 0.51
Compound (SMILES): C[C@@H](CN1CCC2(CC1)CC(=O)Nc1ccccc12)NC(=O)c1ccc(F)cc1
InChIKey: MJFKEOMGTUZOQS-INIZCTEOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.48, ALogP 3.32, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=C1c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Oc8ccc(OCc9cn(CCCN%10C[C@H](O)[C@@H](O)[C@H](O)[C@H]%10CO)nn9)cc8)cc(c2c37)C(=O)N1Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)c64)C(=O)N(Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)C5=O
InChIKey: YIGMADKVDVREGW-KXHHCGPPSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1812.7
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: YUPBCSPXMAZOKZ-UFWORHAWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.34, ALogP 5.49, HBA 5, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COc1cccc(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)c1
InChIKey: VBFZMYKJVWSVTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.47, HBA 6, HBD 1, PSA 93.65, QED 0.44
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccccc2C#N)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: OGEVHAGIIIWCNC-QKDODKLFSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 693.07, ALogP 5.17, HBA 6, HBD 3, PSA 137.39, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIKey: BRDWXPXKWRFCNX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 433.49, ALogP 3.52, HBA 6, HBD 1, PSA 96.53, QED 0.52
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)cc1
InChIKey: RYEBBVZYECEJPF-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 515.96, ALogP 5.29, HBA 8, HBD 3, PSA 117.85, QED 0.31
Compound (SMILES): COc1cccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1
InChIKey: DBFVCOKJNZWOFZ-SDHOMARFSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 619.04, ALogP 4.21, HBA 6, HBD 3, PSA 126.49, QED 0.28
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: IRTMELRCJAWTDG-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 536.54, ALogP 3.91, HBA 8, HBD 2, PSA 136.06, QED 0.4
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2nc1C
InChIKey: MQSVIANYXKTUMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 430.49, ALogP 3.39, HBA 8, HBD 2, PSA 91.75, QED 0.51
Compound (SMILES): CN1CCc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2C1
InChIKey: IRGZPYXFRWZLBI-PHIMTYICSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.97, ALogP 2.88, HBA 9, HBD 2, PSA 114.85, QED 0.59
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(S(C)(=O)=O)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: NKNADNLRHUVIAR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 588.73, ALogP 4.04, HBA 8, HBD 2, PSA 142.61, QED 0.4
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2sccc2C#N)C(=O)N1
InChIKey: DATATLJPHUXZIH-NJYVYQBISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 583.69, ALogP 1.39, HBA 9, HBD 2, PSA 148.91, QED 0.51
Compound (SMILES): CC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: QYGMMAXPTRPJTK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.57, ALogP 4.92, HBA 5, HBD 3, PSA 82.03, QED 0.25
Compound (SMILES): CCC[C@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2cc(C)ccc2N1
InChIKey: JAMKRTCVAYXIHA-BLLLJJGKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.41, ALogP 4.16, HBA 3, HBD 3, PSA 73.99, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: UVJBRYNBZSRMBZ-QBVFIYOBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.0912 nM (pChEMBL 10.039999961853027)
Descriptors: MW 1828.17
Compound (SMILES): Cc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
InChIKey: WMNPFYSBCBJSHJ-CYYJNZCTSA-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.49, ALogP 6.27, HBA 5, HBD 1, PSA 80.48, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=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(=O)N[C@@H](C)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
InChIKey: JOEIAOIUXPYGIF-DRFPSUHWSA-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 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 3322.74
Compound (SMILES): Cc1conc1CC(C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ZBYUPJQFQJKKTD-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.4, ALogP 5.51, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1CCN(c2c(C)n[nH]c2C)CC1
InChIKey: FSSNALBCZQRFIJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.39, ALogP 2.36, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nccc2n1C
InChIKey: IIQUXXSOBKJAFI-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 255.32, ALogP 2.02, HBA 5, HBD 1, PSA 70.87, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)ncnc43)CC2)cc1
InChIKey: WDOOYTBMQYXIMT-XBXGTLAGSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 414.49, ALogP 2.18, HBA 8, HBD 2, PSA 132.86, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2ncc(C(=O)O)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: AUEWAHXMKAVVPA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 508.95, ALogP 4.66, HBA 9, HBD 4, PSA 141.74, QED 0.3