lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ncccc5Cl)c4Cl)cn3)CC2)[C@@H]1N
InChIKey: UYXVVOKYIBRDIE-NPMXOYFQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 545.5, ALogP 4.91, HBA 8, HBD 2, PSA 106.26, QED 0.47
Compound (SMILES): COC(=O)CCCn1cc(CN2CCC(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)CC2)nn1
InChIKey: CMFIDZLWGKZHOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 504.6, ALogP 3.38, HBA 11, HBD 1, PSA 131.08, QED 0.41
Compound (SMILES): CNC(=O)c1cc2c(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)cccc2s1
InChIKey: ATMRHVKTLJMUTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 446.58, ALogP 3.47, HBA 5, HBD 2, PSA 68.44, QED 0.49
Compound (SMILES): CCOC(=O)Cn1cc(CN2CCC(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)CC2)nn1
InChIKey: RQNZVXWYMYURDT-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 516.61, ALogP 3.65, HBA 11, HBD 1, PSA 131.08, QED 0.31
Compound (SMILES): O=C(N1CC2(CC(Cc3cc(C4CC4)n[nH]3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIKey: YBWTXFNHPBAHIR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 2-arachidonoylglycerol as substrate assessed as reduction in substrate hydrolysis by measuring arachidonic acid formation preincubated for 15 mins followed by substrate addition and measured after 30 mins by triple quadrupole mass spectrometric analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 447.59, ALogP 3.47, HBA 5, HBD 1, PSA 82.94, QED 0.76
Compound (SMILES): Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(C)(=O)=O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIKey: DUAVMNAWNCIGNR-WEWMWRJBSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV-1 NL4-3 monomeric capsid protein
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 900.3, ALogP 6.64, HBA 10, HBD 2, PSA 157.94, QED 0.12
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(OC(F)(F)F)cc3)c2=O)CC1)c1ccccc1
InChIKey: QCNGSBKUINYBOE-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 598.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 554.57, ALogP 4.63, HBA 7, HBD 1, PSA 89.59, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NCc3cccc(Br)c3)ncnc21
InChIKey: JBCKQFHLTZPTEL-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.2
Compound (SMILES): O=C(O)CCCc1c(O)ccc2c1OC(c1cccs1)CC2=O
InChIKey: BTRRUJOJKFDUEF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.38, ALogP 3.57, HBA 5, HBD 2, PSA 83.83, QED 0.87
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3Cc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: XYJXHSMRSNKPCL-GBXCKJPGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 454.51, ALogP 3.8, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCc4ccccc4)ccnc23)cc1F
InChIKey: LHYFQAJUNFPFHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 4.51, HBA 5, HBD 1, PSA 51.45, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2cccs2)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1
InChIKey: UPEVMHKRMQBNEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase incubated for 1 hr in presence of biotin-dUTP by ELISA
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.68, ALogP 5.66, HBA 8, HBD 2, PSA 117.16, QED 0.3
Compound (SMILES): COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIKey: PIFXSVGCYBHXHR-PXDATVDWSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2-SET domain (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 546.53, ALogP 2.73, HBA 10, HBD 3, PSA 141.23, QED 0.3
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: HIWCSAGDCGSEPU-DZNFTPFFSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cn(CC(=O)NC4CC4)nn3)CC2)nc2sccc12
InChIKey: SQDHJYXJEJGYHX-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 583.72, ALogP 4.58, HBA 11, HBD 2, PSA 133.88, QED 0.26
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)C(F)(F)F)cc3)ncc2c1O
InChIKey: AXSBDDMLDGKLKO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 362.31, ALogP 4.12, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): COc1cc(C=O)ccc1OCCOc1ccc(C=O)cc1OC
InChIKey: FXCAWIBAYDHMSX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using IPP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.34, ALogP 2.79, HBA 6, HBD 0, PSA 71.06, QED 0.52
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2ccc(F)cc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: BIUMHFWLIDXSMT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 557.58, ALogP 2.7, HBA 8, HBD 3, PSA 143.95, QED 0.32
Compound (SMILES): CN1CCN(c2nnc(-n3cccc3CNc3ccc4c(c3)OCCO4)s2)CC1
InChIKey: RBZWZTVBOFWLLV-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.52, ALogP 2.46, HBA 9, HBD 1, PSA 67.68, QED 0.69
Compound (SMILES): CC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C#N)(C5)C6)c4)cc3Cl)CC2)COC1
InChIKey: JRQWIUPNPKIXPG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.97, ALogP 3.19, HBA 8, HBD 0, PSA 75.14, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HEMBLXRNBIQHQD-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1859.14
Compound (SMILES): COc1ccc(-c2cccc(C(C)=O)c2)c2cn(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: UQHCFJNFVHFCCU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 4.18, HBA 5, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4cccnc4O)c3Cl)cn2)CC1
InChIKey: YSFZJMZBPCIUFZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 470.99, ALogP 3.95, HBA 8, HBD 3, PSA 117.26, QED 0.51
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl
InChIKey: LIOAZZFAKLKJFV-HBNGBVNPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 567.06, ALogP 6.92, HBA 7, HBD 0, PSA 82.62, QED 0.25
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc(Cl)c2)c2cn(C3CC3)nc12
InChIKey: PAHAAXFTEXUJNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 335.74, ALogP 4.69, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cc(-n3cc(C)cn3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: XNXMOEUBJPXHGX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.48, ALogP 6.18, HBA 5, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): CO[C@H]1C[C@H](n2cc(-n3ncc4cc(Cl)c(C5CCN(C6(C)COC6)CC5)cc43)cn2)C1
InChIKey: VAIYQBHVGMDAEL-KESTWPANSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.99, ALogP 4.19, HBA 7, HBD 0, PSA 57.34, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NCCc2c[nH]c3ccc(N(C)C)cc23)c(O)c1
InChIKey: KWPDOWODXGMGBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by fluorescence microplate reader analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.42, ALogP 3.22, HBA 3, HBD 3, PSA 68.36, QED 0.67
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3cccc(Cl)c3)cc(C(F)(F)F)c2)cn1
InChIKey: KFBWRGODIBCQJH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.8, ALogP 5.03, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): COc1ccc(-c2cccc(C(C)=O)c2)c2cn(C3(C(=O)NC4CCCC4)CC3)nc12
InChIKey: CZRMKUJWHNYQTH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 4.46, HBA 5, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): CCC(=O)N1/C(=C/Nc2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: TYEAAIATYPINLV-LFIBNONCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 310.33, ALogP 3.72, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1c(Oc2ncc(Cl)cc2OCC(F)(F)F)ccc2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)nn12
InChIKey: FNGTVPOGLWZOMT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 547.94, ALogP 3.52, HBA 9, HBD 1, PSA 124.78, QED 0.5
Compound (SMILES): COc1cc2nc(C#N)nc(N(C)C3CCN(C)CC3)c2cc1OC
InChIKey: VIHPXJVMPDXAPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 3762 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.42, ALogP 2.05, HBA 7, HBD 0, PSA 74.51, QED 0.84
Compound (SMILES): N#Cc1c(N)nc2sc(C(N)=O)c(N)c2c1-c1ccc(Cl)cc1
InChIKey: DHJPTCOCQOYLAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.8, ALogP 2.75, HBA 6, HBD 3, PSA 131.81, QED 0.66
Compound (SMILES): O=C1CCC(N2Cc3cc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: PFPPFUYFOLLWSU-WEYXIGNSSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCO[N+](=O)[O-])cc1
InChIKey: NZCWSADQVGLNQD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 452.47, ALogP 2.95, HBA 8, HBD 2, PSA 146.68, QED 0.2
Compound (SMILES): COc1ccc2cc(-c3ccc4ncsc4c3)ncc2c1OC
InChIKey: NMWWCIXGJQFUFM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.39, ALogP 4.53, HBA 5, HBD 0, PSA 44.24, QED 0.56
Compound (SMILES): COc1cccc(F)c1-c1cncc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)n1
InChIKey: QUGHLFXENLDRGE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.55, ALogP 2.44, HBA 7, HBD 3, PSA 139.54, QED 0.44
Compound (SMILES): CCC(=O)N1/C(=C/Nc2ccc(OC)cc2)C(=O)c2ccccc21
InChIKey: IVBHSPKBJRDMRN-SFQUDFHCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.36, ALogP 3.59, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)n[nH]c4C)ccc32)CC1
InChIKey: UQRQHLYRRTYDHU-BYHUZDBLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 537.59, ALogP 6.27, HBA 5, HBD 1, PSA 76.04, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCOCC3)s2)cc1OC
InChIKey: PMGXLCNVLFTWAQ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.48, ALogP 2.43, HBA 9, HBD 1, PSA 90.74, QED 0.66
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: UCCIIXZCSVBLQS-MHWRWJLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 296.3, ALogP 3.33, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): [O-][N+]12CCC[C@]3(O)CCCCCC[C@H]4CCN5CCC[C@@H](CCCCCC[C@@H](CC1)O[C@@H]32)[C@@H]5O4
InChIKey: JETHRNCQQWIYDV-KBRVTTTOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human BT-474 cells using Z-LYTE Tyr6 peptide substrate measured after 1 hr incubation by Z-LYTE c-Met Kinase assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.72, ALogP 5.46, HBA 5, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): O=C(c1cccc(-c2ccccc2)c1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: QMYRYDFEWLATQI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 420.52, ALogP 5.07, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): O=C(O)/C=C/Cc1cccc2c1OC(c1ccc(O)cc1)CC2=O
InChIKey: LLLKGZVWVXHNTL-QHHAFSJGSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.33, ALogP 3.28, HBA 4, HBD 2, PSA 83.83, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: BUYOQDQVEIRVGS-FIEGQPMRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1875.1
Compound (SMILES): CCOC(=O)c1cccc(N/C=C2\C(=O)c3cc(Cl)ccc3N2C(C)=O)c1
InChIKey: ZIHDKHHIQCOAOW-WOJGMQOQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 384.82, ALogP 4.02, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: XAZAWFHPPSLIAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.49, ALogP 2.84, HBA 4, HBD 4, PSA 114.53, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12)NCc1ccccc1
InChIKey: VLTFYYZMMQHBDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.5, ALogP 3.25, HBA 4, HBD 4, PSA 114.53, QED 0.24
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4cccc(Cl)n4)c3Cl)cn2)CC1
InChIKey: JEJXWSMMCROSMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 489.43, ALogP 4.9, HBA 7, HBD 2, PSA 97.03, QED 0.49
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIKey: LUJVICAMCOHACI-VWLOTQADSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV-1 NL4-3 monomeric capsid protein
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457.53, ALogP 3.82, HBA 4, HBD 3, PSA 94.66, QED 0.37
Compound (SMILES): CS(=O)(=O)NCCNc1cc(C(=O)O)ccn1
InChIKey: ALTOEXIXSCQSCE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Binding affinity to N-terminal His-6-tagged human KDM4D catalytic domain (1 to 342 residues) assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.29, ALogP -0.26, HBA 5, HBD 3, PSA 108.39, QED 0.61
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: HIWCSAGDCGSEPU-NGQILDDCSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): NS(=O)(=O)NC1CCN(c2ccc(F)cc2NC(=O)c2cn3ccnc3c(Oc3ccccc3)n2)CC1
InChIKey: RZSZSPNCSJVLNY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 3722 nM (pChEMBL 5.429999828338623)
Descriptors: MW 525.57, ALogP 2.67, HBA 8, HBD 3, PSA 143.95, QED 0.34
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ncn(-c3ccccc3)n2)c1
InChIKey: JQAUBUKTUAAFTO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 414.47, ALogP 2.42, HBA 8, HBD 0, PSA 84.97, QED 0.5
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(NCC4CC4)cc3c2F)S(=O)(=O)N1
InChIKey: OVVNHIFLGPWASE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 365.39, ALogP 1.69, HBA 5, HBD 3, PSA 98.74, QED 0.77
Compound (SMILES): c1ccc(-c2nc3c4ccccc4nc(-c4ccccc4)n3n2)cc1
InChIKey: BMFCZVCTHKBBLM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human recombinant Adenosine A1 receptor assessed as inhibition constant
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.37, ALogP 4.61, HBA 4, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCCO[N+](=O)[O-])cc1
InChIKey: BEYSSIGOZDUFKL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 22.47 nM (pChEMBL 7.650000095367432)
Descriptors: MW 480.52, ALogP 3.73, HBA 8, HBD 2, PSA 146.68, QED 0.16
Compound (SMILES): COc1ccc(N/C=C2\C(=O)c3ccccc3N2C)cc1
InChIKey: SFCHFOPOYDDPIA-LFIBNONCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 3.28, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=c1ccc2ccc(CCCCCN3CCN(c4cccc5sncc45)CC3)cc2[nH]1
InChIKey: NCRYSYHONVWYKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 432.59, ALogP 4.67, HBA 5, HBD 1, PSA 52.23, QED 0.43
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CCc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: ZTYVXYZQICUWOW-RPLLCQBOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 470.59, ALogP 5.73, HBA 4, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): COc1ccc(N/C=C2\C(=O)c3ccccc3N2C(C)=O)cc1OC
InChIKey: KUTXVQUOLOVJMM-LFIBNONCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 25220 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.36, ALogP 3.21, HBA 5, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): COc1ccc(-c2cccc(C(N)=O)c2)c2cn(C3CC3)nc12
InChIKey: ZZMWQWWPJFXYJG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 307.35, ALogP 3.15, HBA 4, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)N[C@@H](C)c5ccccc5)CC4)cnc32)cc1
InChIKey: GNANLPZBHAUVMI-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.49, HBA 7, HBD 2, PSA 101.62, QED 0.42
Compound (SMILES): Oc1ccc2cc(-c3ccc4c(c3)OCO4)ncc2c1
InChIKey: XZVFOYWLOGTJRN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 3.34, HBA 4, HBD 1, PSA 51.58, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: CCMXSLXHBDYSLW-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.2
Compound (SMILES): COc1cc(CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)N[C@@H](CCCCNC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: OADLYFBQFFZCCM-BGVJURHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 930.74, ALogP 4.27, HBA 8, HBD 8, PSA 246.48, QED 0.04
Compound (SMILES): C1=C(c2cc(C3CNCNC3)ccc2NCc2ncc[nH]2)CCCC1
InChIKey: ZFDXSLOFPAETRB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 337.47, ALogP 3.21, HBA 4, HBD 4, PSA 64.77, QED 0.68
Compound (SMILES): COc1ncc(-c2ccc3nccc(C(=O)NCCCCC(=O)NO)c3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: UWTJOXOCUBXFIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 585.59, ALogP 3.79, HBA 8, HBD 4, PSA 159.61, QED 0.12
Compound (SMILES): Cn1cc(CCCC(=O)Nc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: JCFJEAZEVAQWRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 analysis
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 351.41, ALogP 3.26, HBA 4, HBD 3, PSA 83.36, QED 0.47
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: KQEFPCVZCYTHKK-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 89730 nM (pChEMBL 4.050000190734863)
Descriptors: MW 507.96, ALogP 5.71, HBA 8, HBD 1, PSA 116.09, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N)cc3)nn2C(N)=S)cc1OC
InChIKey: XPSGIGVRSABACH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 354.44, ALogP 2.91, HBA 6, HBD 2, PSA 88.32, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(SCCC(=O)NO)C[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: OZSBGWBNDFTFEC-DBQFTHHUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate pre-incubated for 30 mins followed by substrate addition and measured for 1 hr by Fluorescence based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.53, ALogP 3.28, HBA 6, HBD 2, PSA 77.02, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(NC(=O)c3cccc(F)c3)s2)cc1OC
InChIKey: JTMZBTZJGTYTTB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 17700 nM (pChEMBL 4.75)
Descriptors: MW 467.48, ALogP 3.99, HBA 8, HBD 2, PSA 107.37, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2cncn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: IXFSGFRFJURQGS-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 3190 nM (pChEMBL 5.5)
Descriptors: MW 429.51, ALogP 1.75, HBA 10, HBD 1, PSA 97.64, QED 0.63
Compound (SMILES): C/C(=C\Cc1cccc2c1OC(c1csc3ccccc13)CC2=O)C(=O)O
InChIKey: VJDQKUZQTVVKCY-UKTHLTGXSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 378.45, ALogP 5.18, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): Cc1c(Oc2ncc(Cl)cc2OCC(F)F)cc(F)c2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)nn12
InChIKey: AZSKCCCDVACQIW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 547.94, ALogP 3.36, HBA 9, HBD 1, PSA 124.78, QED 0.48
Compound (SMILES): CC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC1
InChIKey: PKCLLMDFVUEORQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.96, ALogP 3.3, HBA 7, HBD 0, PSA 51.35, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: BHOOXLLKJVOBDL-ODXRWUIZSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1834.01
Compound (SMILES): COc1ccc(NC(=O)c2ccnn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: XCNGAQFIOHIMRU-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.51, ALogP 1.75, HBA 10, HBD 1, PSA 97.64, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: XXPFPYLXMVXSBG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.41, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): O=C(O)/C=C/Cc1cccc2c1OC(c1cc3ccccc3s1)CC2=O
InChIKey: IZJBJICWLFYSOY-ONNFQVAWSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.42, ALogP 4.79, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCOc1cccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1
InChIKey: YGWXGOYXQZJEHK-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 398.54, ALogP 3.09, HBA 8, HBD 1, PSA 58.45, QED 0.66
Compound (SMILES): Cn1cc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: VAOXQBUEUKVVLS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.51, ALogP 2.85, HBA 5, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): COc1cc(C2SP(=S)(Sc3ccccc3)S2)ccc1OCCOc1ccc(C2SP(=S)(Sc3ccccc3)S2)cc1OC
InChIKey: LVTFXVAOVKBEQU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using IPP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 3374 nM (pChEMBL 5.46999979019165)
Descriptors: MW 771.03, ALogP 12.15, HBA 12, HBD 0, PSA 36.92, QED 0.1
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ncccn4)c3Cl)cn2)CC1
InChIKey: ACPNDBOGGAPKGJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.98, ALogP 3.64, HBA 8, HBD 2, PSA 109.92, QED 0.6
Compound (SMILES): COc1ccc(NCc2cccn2-c2nn3ccnc3s2)cc1OC
InChIKey: LYJLWHWRFBQFST-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.42, ALogP 3.21, HBA 8, HBD 1, PSA 65.61, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: WRYVOOBYWPHALK-ZDSQKVDBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.74
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc2c1O
InChIKey: JITFGFTVKLNPAO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.4, ALogP 5.01, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1nccc2ccccc12
InChIKey: FUDKFYBGZNMIHI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 434.5, ALogP 2.91, HBA 5, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): COc1cc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc(OC)c1
InChIKey: URDQZOOHQGLFNQ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.54, ALogP 2.71, HBA 9, HBD 1, PSA 67.68, QED 0.64
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2COCc1ccccc1
InChIKey: OCWXHAVOVZQLIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a transfected in HEK293 cells co-expressing CRE-luciferase plasmid assessed as reduction in CRE promoter activity by measuring effective concentration incubated for 18 hrs by luciferase based CRE reporter assay
Measurement: EC50 = 12840 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.43, ALogP 3.44, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(O)c4)ccnc23)cc1F
InChIKey: BBIGPMDNCLTGTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.41, ALogP 4.17, HBA 6, HBD 2, PSA 71.68, QED 0.55
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21
InChIKey: AGNXEPWWLMIPEZ-MHWRWJLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.31, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cn1c(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)cc2ccccc21
InChIKey: DEXLGAYXVXKSOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.51, ALogP 2.85, HBA 5, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): C[C@@H]1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(OCCCO)c3c21
InChIKey: GPMMWBWYSHWSMK-QMMMGPOBSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full length his-tagged human recombinant cGAS extracted from Escherichia coli BL21 (DE3) incubated for 3 hrs by rapidfire 365 mass spectrometry analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.24, ALogP 3.01, HBA 3, HBD 3, PSA 74.35, QED 0.74
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: JOZBHORUTQERIO-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 30 mins by ELISA
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 306.41, ALogP 2.44, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2ccc(Cl)cc2)cc1OC
InChIKey: TZLJFVXFZAMUBM-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 356.81, ALogP 4.4, HBA 4, HBD 1, PSA 52.49, QED 0.74