lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OCCO)c1
InChIKey: NTVFVNYEAMJGDF-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.61, ALogP 3.24, HBA 8, HBD 3, PSA 119.92, QED 0.46
Compound (SMILES): N#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Cl)ccc32)cc1
InChIKey: KRFLJZFSJJPYKF-KGGMANCPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 460.4 nM (pChEMBL 6.340000152587891)
Descriptors: MW 585.05, ALogP 5.17, HBA 6, HBD 3, PSA 157.75, QED 0.28
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CC[C@H]3C[C@H]4C=C[C@@H]3C4)C2=O)cc1
InChIKey: JWJSGDKKSLQOML-VXGJULBZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length DDK-tagged human c-Myc expressed in HEK293T cells assessed as inhibition of Max/c-Myc protein-protein interaction incubated for 1 hr by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.49, ALogP 4.89, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CC(CNC(=O)OC(C)(C)C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: MTMFAYHHXJFVSE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.49, ALogP 1.35, HBA 7, HBD 2, PSA 122.21, QED 0.76
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(OC)cccc3s1)CCNC2.Cl.Cl
InChIKey: ZWRLSPHTGRIAOT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 446.6, ALogP 3.24, HBA 8, HBD 3, PSA 84.51, QED 0.44
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1ccccc1-c1ccccc1
InChIKey: FBPPFUNGNYAQOV-LKUDQCMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.53, ALogP 6.01, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(C4CC4)nnn3C3CCN(C(=N)N)CC3)n2)c1
InChIKey: BVLBOXHLGZEITK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 432.53, ALogP 3.55, HBA 7, HBD 2, PSA 118.83, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O
InChIKey: UOHXUNGICXZGJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.4, ALogP 0.91, HBA 8, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cl.Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: XDKJSYWURYRAKR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length active AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate/PDK1/MAPKAPK2/DOPS/DOPC/PtdIns(3,4,5)P3 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 447.55, ALogP 4.65, HBA 7, HBD 3, PSA 121.66, QED 0.34
Compound (SMILES): Cc1c(C(=O)C2=C(O)CCCC2=O)ccc(Cl)c1OCc1ccc(F)cc1
InChIKey: SQXQYMYORDMEHA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 388.82, ALogP 5.11, HBA 4, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)C1CCCC1
InChIKey: CPXZIWCTONHKMZ-DEOSSOPVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.01, ALogP 4.26, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2CC(=O)N1CCCCC1
InChIKey: ZFFWQZGKXIDOFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 399.54, ALogP 2.85, HBA 5, HBD 0, PSA 46.94, QED 0.75
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1O)c1cccc(Br)c1
InChIKey: BYEKHFXVAPCFIJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 362.63, ALogP 3.61, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CNc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
InChIKey: WUTFOBAPTPJKFQ-WBCKFURZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full length HSP90 alpha expressed in Escherichia coli cells after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 855.83, ALogP 4.59, HBA 14, HBD 4, PSA 226.83, QED 0.14
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3nnn(C)n3)cc21
InChIKey: OOCXOPUIOODLAV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.51, ALogP 3.12, HBA 8, HBD 2, PSA 110.75, QED 0.41
Compound (SMILES): Cc1cc2nc(-n3ncc(C(=O)N4CCc5ccccc5C4)c3C)[nH]c(=O)c2s1
InChIKey: FFSOIHBHWZDPDB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.48, ALogP 2.99, HBA 6, HBD 1, PSA 83.88, QED 0.56
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
InChIKey: DMCPLTPVTMEIKR-LFABVHOISA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 601.1, ALogP 3.53, HBA 9, HBD 3, PSA 149.52, QED 0.32
Compound (SMILES): O=S1(=O)NCCN1CCNc1nonc1/C(=N/O)Nc1ccc(OCC(F)(F)F)c(Br)c1
InChIKey: QAXRWJDGTMSWHS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.31, ALogP 1.58, HBA 9, HBD 4, PSA 154.21, QED 0.17
Compound (SMILES): CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
InChIKey: YEDMOKVDDMHGJC-UHFFFAOYSA-N
Target: Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXY2
Assay: Inhibition of hexa-histidine tagged Pseudomonas aeruginosa UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing prenyl chain by measuring pyrophosphate production incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.7, ALogP 6.12, HBA 6, HBD 1, PSA 90.45, QED 0.21
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: FICQMXQHBBVQOO-KFDULEKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 499.57, ALogP 3.5, HBA 6, HBD 5, PSA 118.05, QED 0.38
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIKey: YVZQRLVWWUUZGO-PWFYYZSVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 891, ALogP 7.93, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): COc1ccc(CNc2ccc(F)cc2)cc1-c1cccc(Cl)c1
InChIKey: GUPNOXNZMQNDNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.81, ALogP 5.77, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: AMDXEVFRALNSNL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 432.38, ALogP 5.71, HBA 5, HBD 1, PSA 38.56, QED 0.38
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(C(C)CO)cn1
InChIKey: ONLVFFJIOJFXPY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.36, ALogP 2.42, HBA 5, HBD 3, PSA 96.37, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)cc1OC
InChIKey: ILVWSEURLCBURN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 368.35, ALogP 1.69, HBA 7, HBD 2, PSA 110.62, QED 0.52
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
InChIKey: LXTFAHBNDNREFA-AUWJEWJLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 421.81, ALogP 3.51, HBA 7, HBD 1, PSA 114.12, QED 0.58
Compound (SMILES): NC(C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(OC2CC2)c1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: SUCYPMXMOHRURB-ANWICMFUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 704.51, ALogP 6.53, HBA 5, HBD 3, PSA 93.81, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1OC
InChIKey: YGSOSXNRUFCZAY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.6, ALogP 3.93, HBA 6, HBD 0, PSA 68.31, QED 0.46
Compound (SMILES): COC[C@@H]1CCN(CCOc2ccc(C3Oc4ccc(O)cc4C(C)=C3c3cccc(O)c3)cc2)C1
InChIKey: CVHNZZJRKMOHEJ-BPADPFCFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 487.6, ALogP 5.51, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): Nc1ncnn2c(-c3cccc(C4(N5CCOCC5)COC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: XNBJUATXKWRXPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.59, ALogP 2.75, HBA 10, HBD 1, PSA 104.96, QED 0.45
Compound (SMILES): COc1cccc(C2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2cccc(F)c2)c1
InChIKey: XXOULTLHZZQCCS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14310 nM (pChEMBL 4.840000152587891)
Descriptors: MW 414.46, ALogP 3.75, HBA 6, HBD 0, PSA 70.42, QED 0.61
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: GCJXCOBVJQGEQR-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.4, ALogP 1.61, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1F)NCCc1cccc(F)c1
InChIKey: RYZSYOKUQQVGIT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.47, ALogP 5.27, HBA 4, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): O=C(O)CC(CCc1ccccc1)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HRYIDVZLDQBLFF-RNQKKCGZSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 356.37, ALogP -0.72, HBA 7, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): CC(=O)Nc1ccccc1C(F)(F)C(=O)NNc1ccc(C(F)(F)F)cc1
InChIKey: WZDLDILHDXWEKK-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Competitive inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli assessed as reduction in urea production by measuring dissociation constant for enzyme-inhibitor complex using L-arginine as substrate by Berthelot colorimetric method based Dixon/Cornish-Bowden plot analysis relative to control
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.31, ALogP 3.9, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2nccnc2c1
InChIKey: PHRRRRFWKDCSPE-YEKGKCOQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 3603 nM (pChEMBL 5.440000057220459)
Descriptors: MW 529.73, ALogP 7.38, HBA 6, HBD 0, PSA 73.67, QED 0.22
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: MYZKJLUOSGMNEZ-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.42, ALogP 2.29, HBA 8, HBD 3, PSA 124.77, QED 0.52
Compound (SMILES): CCCC(=O)c1c(OC)cc(O)c(CC2=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O
InChIKey: HIKNRBWYGIYULD-OXPRENTESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Wistar rat brain MAOB using kynuramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 540.65, ALogP 6.52, HBA 8, HBD 4, PSA 141.36, QED 0.13
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N(C)CC(C)C
InChIKey: DFGRFFJYADIACU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 2.64, HBA 5, HBD 0, PSA 51.14, QED 0.84
Compound (SMILES): NC(=S)c1cccc(-c2c[nH]c3cc(CNC=O)ccc23)c1
InChIKey: VEWJBHFTHFHCEF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.39, ALogP 2.72, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): Cc1cccc(NCc2nc(-c3ccc4nsnc4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: ISSKIYXWEWUJFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 412.52, ALogP 5.37, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(COCC(C)(CO)CO)nn2)[C@H]1NC(C)=O
InChIKey: IVLDQXGNPNJHNE-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 468.55, ALogP 0.82, HBA 9, HBD 4, PSA 156.03, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: BRVDAGXNJXTTSN-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 20.07 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.65, ALogP 0.55, HBA 8, HBD 4, PSA 167.59, QED 0.24
Compound (SMILES): COc1ccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1Cl
InChIKey: HVFBZUURAZGZKR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.84, ALogP 1.51, HBA 8, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cnn(CC(C)O)c3)cc21
InChIKey: VXXMLJXRXNUPPQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 495.58, ALogP 4.17, HBA 7, HBD 3, PSA 105.2, QED 0.3
Compound (SMILES): COc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc(C(F)(F)F)c1
InChIKey: CPCQFQPUYYJGQE-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.29, ALogP 4.16, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnc(N4CCCCC4)cc23)cn1
InChIKey: VUZFZNLANHSGQA-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 511.41, ALogP 4.73, HBA 7, HBD 1, PSA 85.05, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: MFKLABRPOAGSME-JAPLIAJXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 962.08, ALogP -2.14, HBA 13, HBD 14, PSA 403.26, QED 0.02
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
InChIKey: YYNNUVZDBMZKPR-BUHFOSPRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.58, ALogP 4.97, HBA 7, HBD 1, PSA 68.74, QED 0.39
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(-n4ncc5c4CNC5)cc3F)sc2n1
InChIKey: MWMYFKMTFGVTJT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 436.52, ALogP 3.09, HBA 7, HBD 3, PSA 97.86, QED 0.45
Compound (SMILES): O=c1cc(-c2cccc(Oc3ccccc3)c2)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)nn12
InChIKey: GEPOWLGBWARVKU-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516.31, ALogP 7.47, HBA 4, HBD 1, PSA 59.39, QED 0.27
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NC(N)=O)CCCC(C)(C)[C@@H]1CC2
InChIKey: RLETVSYSZCUZFD-LHSJRXKWSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 374.48, ALogP 3.43, HBA 4, HBD 4, PSA 112.65, QED 0.59
Compound (SMILES): CCc1ccccc1S(=O)(=O)c1cnc(CN)s1.Cl
InChIKey: UCIHUJAYGNPFGL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 282.39, ALogP 2, HBA 5, HBD 1, PSA 73.05, QED 0.93
Compound (SMILES): Cc1nnn(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1
InChIKey: YGKQMRXBNXQHEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.9, ALogP 1.52, HBA 9, HBD 2, PSA 135.24, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)sc2-3)[nH]1)C(C)C
InChIKey: RALSKVYNCGUOFU-KOUWNTBJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 772.93, ALogP 6.18, HBA 10, HBD 4, PSA 183.87, QED 0.15
Compound (SMILES): Cc1cc2cc(CNc3ccc(-n4cnnn4)cc3)c(=O)[nH]c2cc1C
InChIKey: UNQLYSBMVVGBRH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.39, ALogP 2.73, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc(Cl)cc1Cl
InChIKey: FGMCMIYBJDDPQC-WEVVVXLNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.26, ALogP 6.36, HBA 2, HBD 0, PSA 26.3, QED 0.39
Compound (SMILES): CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)N(CC(=O)O)CC(=O)O
InChIKey: XUYXGZGYBSPCEY-ILBGXUMGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 666.68, ALogP 2.64, HBA 9, HBD 5, PSA 216.02, QED 0.05
Compound (SMILES): COc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2O
InChIKey: PNYGMIYJAXICCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 343.44, ALogP 3.56, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCCCn1c(=O)sc2cc(CC34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: MZUKNRGLMUFRBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.57, ALogP 6.01, HBA 3, HBD 0, PSA 22, QED 0.57
Compound (SMILES): CNC(=O)Nc1cc(Oc2cccnc2)c(-c2ccc(OCCO)nc2)cn1
InChIKey: HIJVQVFCIXVMMX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 381.39, ALogP 2.45, HBA 7, HBD 3, PSA 118.49, QED 0.58
Compound (SMILES): COC(=O)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIKey: NNBGAJWKVDTIBX-DHDCSXOGSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 443.51, ALogP 4.54, HBA 8, HBD 1, PSA 105.5, QED 0.45
Compound (SMILES): Cc1cc(C)n(CCNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)n1
InChIKey: GCUAUVFGPNXBEG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.65, ALogP 3.5, HBA 9, HBD 3, PSA 96.76, QED 0.33
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: CXEXCGWJWREVQC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 407.47, ALogP 5.34, HBA 4, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: GRFBRNXLASCHAU-UHFFFAOYSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.86, ALogP 4.07, HBA 3, HBD 1, PSA 58.53, QED 0.54
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCC3)c2)[nH]1
InChIKey: KUDDBTSZCDPLGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.49, ALogP 5.13, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(/C=C/[N+](=O)[O-])cc1Cl
InChIKey: ZVCZIVHGLLJGST-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.74, ALogP 3.31, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(C2CCCN2CCc2cnn3ccccc23)cc1)NO
InChIKey: LVZKUMSHZPXTOT-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of GST-tagged HDAC1 (unknown origin) expressed in insect cells using poly (Glu, Tyr) 4:1 as substrate measured after 15 mins in presence of [gamma-33P]ATP by Topcount method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 376.46, ALogP 3.23, HBA 5, HBD 2, PSA 69.87, QED 0.39
Compound (SMILES): c1ccc(CNC2CCc3ccsc3CC2)cc1
InChIKey: SOHPJHUUWFSKDG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-ifenprodil from GluN2B (unknown origin) expressed in rat L(tk) cells measured after 120 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 257.4, ALogP 3.79, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: ZOHGQBRRRVFKRT-VRWJBVLXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1713.96
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cccc(O)c1Cl
InChIKey: BYONQZJFCLEVGK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 469.97, ALogP 5.81, HBA 5, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: QIMUQYHRHHNTNY-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 30.31 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.6, ALogP 2.99, HBA 8, HBD 3, PSA 119.92, QED 0.49
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-n4ccnc4)nc13)C(=O)N2C
InChIKey: QARBKDTWLSJGOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.47, ALogP 2.82, HBA 7, HBD 1, PSA 106.42, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)cc1O)c1cncc(Br)c1
InChIKey: TWEBMAGYCBXWJM-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.61, ALogP 2.4, HBA 5, HBD 2, PSA 92.18, QED 0.87
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1cccs1
InChIKey: KEWIRIKBVUGJRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.66, ALogP 5.57, HBA 8, HBD 3, PSA 85.42, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: BNCOLEGNKZJDPW-CFPSOKTNSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 22.96 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2582.6
Compound (SMILES): COc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1OCC(=O)O
InChIKey: RJGQBXLNCXPQMA-AATRIKPKSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 363.28, ALogP 0.61, HBA 7, HBD 3, PSA 164.62, QED 0.48
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4cnc(N5CCN(C)CC5)cn4)n[nH]c3n2)c1Cl
InChIKey: CZAKQSOTZKZSPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 543.42, ALogP 3.74, HBA 9, HBD 2, PSA 121.39, QED 0.37
Compound (SMILES): O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(CC(F)(F)F)CC1
InChIKey: UMYWLBBDQMSRSO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.41, ALogP 2.97, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): O=C(CCNCCN1CCNCC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: SSWILPNPFIPPEB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.66, ALogP 1.89, HBA 9, HBD 4, PSA 94.21, QED 0.37
Compound (SMILES): CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: AZSNTCULVFHSIG-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.36, ALogP 6.2, HBA 3, HBD 1, PSA 65.53, QED 0.38
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCN(c4nsc5ccccc45)CC3)c2c1
InChIKey: IQLAXZNATZKPMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 1, PSA 35.16, QED 0.57
Compound (SMILES): O=C(CCCCOc1ccccc1N1C(=O)CSC1c1cccc(Br)c1)NO
InChIKey: CJVCMQCNTYWLDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 465.37, ALogP 4.28, HBA 5, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(C2CCc4ccccc42)C3)n(C)c1=O
InChIKey: RPKMNDYYVDIVKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 351.41, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): COc1ccc(-c2ccn3nc(NC(=O)c4cccc(Cl)c4)nc3c2)cc1
InChIKey: HBTOVCKSEWKDFK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 378.82, ALogP 4.31, HBA 5, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): C#CCOc1ccc(C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: WSVOEMOIQLXZQI-GOBOWQCMSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of recombinant porcine calpain 2 protease using BODIPY-FL casein as substrate measured at 30 secs time interval for 30 mins by fluorescence-based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 597.71, ALogP 3.99, HBA 6, HBD 3, PSA 122.83, QED 0.17
Compound (SMILES): O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(S(=O)(=O)NC2CC2)c1
InChIKey: CEFMOSUNZIKQFM-CAPFRKAQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.45, ALogP 1.91, HBA 5, HBD 3, PSA 107.86, QED 0.68
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1F
InChIKey: GTVBRWMCCNVMJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 413.52, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Cn1c(=O)[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OCC3COC3)c2)c1=O
InChIKey: OYYBIFNYNYADIP-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Agonist activity at TrkC (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NT-3 by fluorescence complementation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.39, ALogP 1.04, HBA 8, HBD 1, PSA 104.55, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc(OCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: GJDWSSJPOCLEEE-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 413.52, ALogP 5.12, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC
InChIKey: SOMAXGSQHFGSLP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 350.44, ALogP 4.22, HBA 6, HBD 0, PSA 61.83, QED 0.58
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(N4CCCC4)cccc3s1)CCNC2
InChIKey: JCMQSUGATLSPOH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 485.68, ALogP 3.84, HBA 8, HBD 3, PSA 78.52, QED 0.4
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)C
InChIKey: YJAXSPQCVRXOLK-DNQXCXABSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 638.66, ALogP 3.43, HBA 8, HBD 5, PSA 196.74, QED 0.05
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccccc2)CC1
InChIKey: QBCMAEWHGOHJTN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 349.43, ALogP 3, HBA 3, HBD 1, PSA 48.57, QED 0.77