lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccccc1-c1nnc[nH]1
InChIKey: XOPCCOBUMDDPJG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): O=C1NC(=O)C(CCCN2CCN(c3cccc(Cl)c3)CC2)(c2ccccc2)N1
InChIKey: JHXALPNMOONOKC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.92, ALogP 2.98, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)cc1
InChIKey: PNBZPUGXQXAXIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 533.74, ALogP 6, HBA 4, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: MYDBFFMSHMOUEC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.54, ALogP 3.31, HBA 9, HBD 3, PSA 109.89, QED 0.4
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C(C)=O)c1
InChIKey: MTYFTMGELMJBAZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.53, ALogP 3.62, HBA 8, HBD 0, PSA 100.38, QED 0.54
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
InChIKey: NEEUNPHRBDQZAB-DLVCFXQMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 322.45, ALogP 4.31, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): CCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIKey: ALOSYUZXDLJDEX-QMMMGPOBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full length PDE3A expressed in Sf9 cells measured after 60 mins by [3H]-cAMP Scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.28, ALogP 3.33, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): C#CCn1cnc2c(-c3nc4c(F)cc(OC)cc4s3)cc(C)cc2c1=O
InChIKey: GWYBUHKRXIKSSL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.42, ALogP 3.76, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H](C(C)C)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: CVIQKRAIZKFYNO-QLXARGDVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 597.98, ALogP 7.04, HBA 3, HBD 3, PSA 72.69, QED 0.25
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KMXXQTFGOXONQX-ZBMOXSJNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 854.79, ALogP 4.2, HBA 6, HBD 6, PSA 185.51, QED 0.06
Compound (SMILES): Cc1cc(C)c2[nH]cc(-c3ccc4ccccc4n3)c2c1
InChIKey: PUIKLFMXGHFEGQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.35, ALogP 5, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)C(Cc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: PVEQXNDUXNGOAS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.52, ALogP 5.05, HBA 3, HBD 1, PSA 54.56, QED 0.42
Compound (SMILES): C[C@](O)(CN(c1ccccc1)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AKYKJSORIJFXQN-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 457.43, ALogP 5.24, HBA 4, HBD 2, PSA 76.36, QED 0.5
Compound (SMILES): CCCCCOc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: ZOVRVTAMNQRDPB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 2539 nM (pChEMBL 5.590000152587891)
Descriptors: MW 327.38, ALogP 4.21, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): CCCCc1oc2ccc(NC(=O)Nc3ccc(C)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: HYHBWRWRCZOSFB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 611.83, ALogP 9.63, HBA 5, HBD 2, PSA 83.81, QED 0.09
Compound (SMILES): CCNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: IJYARYSUCDMAFT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.76, ALogP 4.69, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4nccnc4c3)cccc21
InChIKey: UBULMGHHVFZNIA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 431.52, ALogP 3.04, HBA 7, HBD 2, PSA 91.24, QED 0.46
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2c1
InChIKey: OPPIWXOGBMHHMF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.45, ALogP 5.13, HBA 5, HBD 2, PSA 79.38, QED 0.49
Compound (SMILES): CC(C)n1ccc(Cc2nc(-c3cnc4c(F)cccc4c3)no2)n1
InChIKey: PNCSJEIBLVNGMB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 337.36, ALogP 3.79, HBA 6, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(F)c1
InChIKey: OBLXUISPGDVAOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.24, ALogP 4.49, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Nc1cc(C2CCNCc3cccc(c3)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: DKZRCHUNHMOAJQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 452.52, ALogP 3.6, HBA 8, HBD 3, PSA 119.56, QED 0.36
Compound (SMILES): O=C(NC1CCCC1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: ZGMCKRLJCMCTNE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.82, ALogP 5.61, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1cccc2ncccc12
InChIKey: WZPIQCSTPPXCPW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 262.31, ALogP 3.16, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
InChIKey: YFVCYTODGMGPAD-IYBDPMFKSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.95, ALogP 2.78, HBA 7, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: BAPOZHUCUVYSIB-YIEWKAQUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 806.97, ALogP 3.88, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: APJKNHDUMFSYLM-KRXBUXKQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.35, ALogP 3.72, HBA 4, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC[C@@H]2C(=O)NCCOc2ccccc2)ccc1OCc1ccccc1
InChIKey: BTKNKNKBXJCIAO-OFOQCOESSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 16830 nM (pChEMBL 4.769999980926514)
Descriptors: MW 500.6, ALogP 4.47, HBA 5, HBD 1, PSA 77.1, QED 0.31
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2n1
InChIKey: IGTMUYRFBOBNSY-KOLCDFICSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 495.92 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.37, ALogP 3.36, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: KDMVHKJIOZDWAT-GDDXUJBHSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 184.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 589.73, ALogP 3.52, HBA 6, HBD 2, PSA 117.34, QED 0.5
Compound (SMILES): COc1cc(Cc2ccnc(N3CCc4c(C(=O)NCCO)cccc43)c2)ccc1F
InChIKey: XVRXMCSNVXDSGQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.47, ALogP 3.24, HBA 5, HBD 2, PSA 74.69, QED 0.61
Compound (SMILES): N[C@@H]1CCCN(c2cc3cc(C(=O)O)ccc3c3cnccc23)C1
InChIKey: NCJUHYPZQYFZCM-CQSZACIVSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.38, ALogP 3.01, HBA 4, HBD 2, PSA 79.45, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)c3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: DINHQMAZFSERAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.42, ALogP 1.11, HBA 8, HBD 2, PSA 145.75, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc(F)c(C(F)(F)F)c2)n(-c2cccc(Cl)c2)n1
InChIKey: IFKUEWUROQKKJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 467.89, ALogP 5.84, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: WGAYQGCWSBKIOP-HXUWFJFHSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 17390 nM (pChEMBL 4.760000228881836)
Descriptors: MW 455.55, ALogP 6.26, HBA 4, HBD 1, PSA 68.54, QED 0.29
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1Cc2cc(CNCCO)ccc2C1=O
InChIKey: XEOZTRCGSMCBCI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.5, ALogP 3.68, HBA 5, HBD 2, PSA 71.03, QED 0.58
Compound (SMILES): CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc3ccccc3n12
InChIKey: WFOSOZFYXYBSLY-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 473.56, ALogP 5.05, HBA 7, HBD 1, PSA 98.48, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: MCCJHDNCKRRNLH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 381.18, ALogP 3.05, HBA 7, HBD 1, PSA 107.88, QED 0.54
Compound (SMILES): CCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: SPIIBUQYWNFELT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.68, ALogP 7.26, HBA 5, HBD 1, PSA 68.7, QED 0.13
Compound (SMILES): CSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: AZSLZMAUZIBWOG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.52, ALogP 5.33, HBA 5, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): O=C(O)C/C(=C\c1ccc(CC(=O)O)cc1)c1nc2ccccc2s1
InChIKey: KWBLAUNNBJHJNI-NTEUORMPSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 353.4, ALogP 3.94, HBA 4, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
InChIKey: ACLLLJSNOCYQOJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.92, ALogP 4.94, HBA 7, HBD 3, PSA 96.98, QED 0.36
Compound (SMILES): O=C(c1ccc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: TVWKFDKBCUUMBU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.5, ALogP 3.7, HBA 4, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1csc(C2CC2)n1
InChIKey: YIEKNMNDUPCROU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.57, ALogP 3.89, HBA 9, HBD 2, PSA 89.66, QED 0.48
Compound (SMILES): COc1cc(OC)cc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1
InChIKey: BJBAMZGCZXFTGT-VQTJNVASSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.42, ALogP 2.93, HBA 6, HBD 1, PSA 61.2, QED 0.71
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccnc(N)c1
InChIKey: GARNEAJMRUBVNY-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.42, ALogP 2.65, HBA 5, HBD 3, PSA 103.26, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: SQWVPTXCPBSMKG-HNNXBMFYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: NALRLAKWACZVGU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 446.53, ALogP 2.39, HBA 7, HBD 5, PSA 141.45, QED 0.13
Compound (SMILES): CN(Cc1cn(-c2ccccc2)nn1)c1nc(=O)c2cc(S(C)(=O)=O)cc([N+](=O)[O-])c2s1
InChIKey: NAFOVRNUFWFXOR-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 472.51, ALogP 2.19, HBA 11, HBD 0, PSA 141.19, QED 0.3
Compound (SMILES): COc1ccc(C(=O)c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: WCQFEUZBDNTYAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 280.28, ALogP 2.16, HBA 4, HBD 1, PSA 72.05, QED 0.75
Compound (SMILES): CCc1nnc2ccc(N(C)C[C@H]3CC[C@H](N)CC3)nn12
InChIKey: BRYGXEZJBKZFRT-HAQNSBGRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-conjugated PFI-1 from N-terminal-His6-tagged human BRD4 BD1 domain (44 to 170 residues) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.4, ALogP 1.64, HBA 6, HBD 1, PSA 72.34, QED 0.93
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: FAHBDSYEKVEGII-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.5, ALogP 3.67, HBA 5, HBD 1, PSA 75.19, QED 0.81
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(Cl)cc3Cl)cccc21
InChIKey: NNWFCZCRUYRGNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.33, ALogP 5.5, HBA 2, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cnc(F)c(O)c1
InChIKey: QYTNVFFEEZRLCW-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 397.41, ALogP 2.23, HBA 5, HBD 2, PSA 91.76, QED 0.77
Compound (SMILES): O=C(NCC(O)c1ccncc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: ILQHRHJSOYEPKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 504.51, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.36
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(F)c(F)c3)cccc21
InChIKey: WNCTTYVNPJPKRF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 343.44, ALogP 4.51, HBA 2, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(CCC(C)C)cc1)C2
InChIKey: XAYIESLVCREUKX-XVAYZXCPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 431.6, ALogP 4.38, HBA 4, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): CCCCNC1=C(C#N)C(=O)c2cccc3c(SC4CCCCC4)ccc1c23
InChIKey: PHBPLMUMOHSSLB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.55, ALogP 6.09, HBA 4, HBD 1, PSA 52.89, QED 0.61
Compound (SMILES): C[C@@H]1Cc2c([nH]c3cccc(F)c23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIKey: CQQRFPSWPGCKCH-PVPMGCCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 540.55, ALogP 5, HBA 4, HBD 3, PSA 54.53, QED 0.33
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OMSYWTFGLFSMBY-IEZKXTBUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.58, ALogP 4.13, HBA 4, HBD 5, PSA 145.51, QED 0.22
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1C
InChIKey: KWNSFTQZYFEQJV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 442.47, ALogP 4.93, HBA 5, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MSWOWUREQODTRO-LQGLAIQGSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 518.71, ALogP 5.54, HBA 7, HBD 2, PSA 96.17, QED 0.43
Compound (SMILES): CC(C)c1ccccc1OCc1cccc(C(=O)O)c1
InChIKey: JFUMJQOEDATMLI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 270.33, ALogP 4.09, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)nc2)N1CC(F)(F)CO
InChIKey: KZARESIGBSZULW-CRICUBBOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.57, ALogP 3.98, HBA 5, HBD 3, PSA 67.42, QED 0.43
Compound (SMILES): N=C(N/N=C/c1ccccc1O)c1nonc1NCNc1nonc1C(=N)N/N=C/c1ccccc1O
InChIKey: NDDNJOIBDROFPF-AGGYBRLQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin Protease
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.47, ALogP 1.24, HBA 14, HBD 8, PSA 238.84, QED 0.07
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: OWUGLCKBNARAPP-VPCYUHQDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.5, ALogP 3.11, HBA 8, HBD 2, PSA 91.3, QED 0.54
Compound (SMILES): COCCn1nccc1-c1nc2ccc(NC(=O)NCc3ccncc3)cn2n1
InChIKey: JDVBQNXXVMKQMB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.42, ALogP 1.96, HBA 8, HBD 2, PSA 111.26, QED 0.5
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc4ccccc4c3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: QODICGCBHUSXDV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 432.47, ALogP 5.34, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1cc2c(cc1F)CC(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2=O
InChIKey: ICOXZDIZNXYIBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.44, ALogP 4.72, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cc(OC(C)C)ccc2C)C1
InChIKey: RZQRFSYZDSHHJL-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.63, ALogP 4.98, HBA 6, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nc2cc(O)c(O)cc2s1)c1ccccc1
InChIKey: AVYZDYVFRJSUDS-KRWDZBQOSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 449.49, ALogP 3.39, HBA 7, HBD 5, PSA 131.78, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: AHPUFSBOAOYACP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55700 nM (pChEMBL 4.25)
Descriptors: MW 333.37, ALogP 2.11, HBA 4, HBD 2, PSA 100.54, QED 0.87
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cnco1
InChIKey: SJVFDHNKYMMITG-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.36, ALogP 2.66, HBA 5, HBD 2, PSA 90.38, QED 0.86
Compound (SMILES): N[C@H]1CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: QRSDMYDAAAYXDZ-JTQLQIEISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 281.32, ALogP 0.72, HBA 7, HBD 1, PSA 85.23, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1-c1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIKey: QFORCMNTWWLBOW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.95, ALogP 4.88, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): CCN1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: YTXJETGIIMBPKL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 514.48, ALogP 3.12, HBA 7, HBD 1, PSA 82.42, QED 0.64
Compound (SMILES): Cc1cc(CN)ccc1-c1ncc(OCC2CCNCC2)nc1-c1ccc(CN)cc1C
InChIKey: WQGWTOWHWWUZAX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.58, ALogP 3.72, HBA 6, HBD 3, PSA 99.08, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(-c2ccn(C)n2)ncc1F
InChIKey: MPDCGXJGSNHHRL-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 23110 nM (pChEMBL 4.639999866485596)
Descriptors: MW 249.25, ALogP 1.8, HBA 5, HBD 0, PSA 57.01, QED 0.78
Compound (SMILES): COCCOc1cc2ncnc(Sc3ccccn3)c2cc1OCCOC
InChIKey: LUBIWLCVTPFFKH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.46, ALogP 3.23, HBA 8, HBD 0, PSA 75.59, QED 0.39
Compound (SMILES): COc1cc(C(=O)NCC2CC2)ccc1Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)n1
InChIKey: PMDKAOFDVNMWGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 610.65, ALogP 5.66, HBA 8, HBD 4, PSA 143.57, QED 0.15
Compound (SMILES): Nc1cc(C2CCNCCc3cccc(c3)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: ODKDWSQDDZTGDO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.55, ALogP 3.64, HBA 8, HBD 3, PSA 119.56, QED 0.34
Compound (SMILES): NC(=O)c1c[nH]c2c(Cl)cc3c(c12)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(n2c(=O)[nH]c4ncccc42)CC1)C3
InChIKey: SCDMXYREAKVXCD-HNNXBMFYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 618.02, ALogP 3.28, HBA 6, HBD 3, PSA 150.18, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: JZHPGUOMVGQWMX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 21.22 nM (pChEMBL 7.670000076293945)
Descriptors: MW 444.42, ALogP 4.3, HBA 6, HBD 4, PSA 108.04, QED 0.45
Compound (SMILES): NC(=O)c1cnc(NC23CC(C2)C3)nc1N[C@@H]1CCC[C@H](O)C1
InChIKey: PEUVAOFRVMSQQN-OUBLUOKUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.39, ALogP 1.26, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1
InChIKey: KNSCGQXSALZQIG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.43, ALogP 2.43, HBA 8, HBD 0, PSA 92.54, QED 0.64
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccccc3Cl)CC2)N1
InChIKey: BSPSHXHBYJRBIT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 350.81, ALogP 0.98, HBA 4, HBD 2, PSA 81.75, QED 0.79
Compound (SMILES): COc1ccc(N)c(C(=O)CCNC(=N)c2ccccc2)c1
InChIKey: POOQEWHBMDFPST-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of N-terminal His-tagged human recombinant iNOS expressed in Escherichia coli assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 30 min by ELISA
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 297.36, ALogP 2.47, HBA 4, HBD 3, PSA 88.2, QED 0.33
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2F)c1
InChIKey: PCITWWJACLOAOI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.68, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CCCN(CC)CCc1c[nH]c2ccc(F)cc12.Cl
InChIKey: HZVJXHUKLKBCQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells by FLIPR calcium flux assay
Measurement: EC50 = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 248.34, ALogP 3.58, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO
InChIKey: XVPFWZJURVBDQK-WXTAPIANSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 486.58, ALogP 4.59, HBA 4, HBD 3, PSA 54.53, QED 0.41
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(O[C@H]4CCNC4)c3)n2)c2nn[nH]c2n1
InChIKey: ZVZNFFSLPNDHRU-KRWDZBQOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 390.45, ALogP 1.51, HBA 8, HBD 3, PSA 119.56, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCCO2)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: LPLGIDPZKBFFCH-ZVHZXABRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 3.77, HBA 5, HBD 2, PSA 88.6, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NO)cn1
InChIKey: DLHBDBXFHISPRC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 11378 nM (pChEMBL 4.940000057220459)
Descriptors: MW 152.15, ALogP 0.51, HBA 3, HBD 2, PSA 62.22, QED 0.45
Compound (SMILES): COc1c(-c2ccccc2O)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: UKSMBTCUMUQXHS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 481.5, ALogP 4.79, HBA 5, HBD 3, PSA 112.93, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: GHEDXLYSCLPHRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 345.87, ALogP 4.55, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)o1
InChIKey: FOLKXKPXNNIKMY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.38, ALogP 3.62, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3cccs3)cc12
InChIKey: CJLNVMKPTQPICJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.34, ALogP 3.69, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cc1
InChIKey: RTWJZWFAMFOLDK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.48, ALogP 5.14, HBA 6, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): CCc1ccccc1-c1cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc2c1OC
InChIKey: DPYYLXZATUSSII-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 493.56, ALogP 5.64, HBA 4, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: XLUWJXRVETXPPG-GGJGGFGGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 587.9, ALogP 5.82, HBA 3, HBD 3, PSA 72.69, QED 0.3
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccccc3)c2=O)cc1
InChIKey: JEGVTIYREHRTLH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.61, ALogP 4.87, HBA 6, HBD 1, PSA 86.35, QED 0.32
Compound (SMILES): CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)COCC2
InChIKey: OJGYLJZZLVLATJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 495.35
Compound (SMILES): O=C1N=C(NN2Cc3ccccc3N=C2c2ccccc2)S/C1=C/c1ccc(O)cc1O
InChIKey: FCENINCJNPAQOK-CIAFOILYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 178.1 nM (pChEMBL 6.75)
Descriptors: MW 442.5, ALogP 4.17, HBA 7, HBD 3, PSA 97.52, QED 0.53