lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1
InChIKey: ZRELHZVMHRERCT-KXHVVKIWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.02, ALogP 6.21, HBA 6, HBD 3, PSA 125.65, QED 0.33
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CF)ccc23)c1
InChIKey: DXVVQKIVOXLTFX-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 4.698999881744385)
Descriptors: MW 362.42, ALogP 5.07, HBA 2, HBD 1, PSA 30.95, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(F)cc2)nn1
InChIKey: RPRAZNCIOCLZNW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 547.95, ALogP 5.65, HBA 8, HBD 2, PSA 106.85, QED 0.23
Compound (SMILES): CCOC(=O)C1CCCN(c2cc(C(=O)O)c3cc(N)ccc3n2)C1
InChIKey: RAUQPIHROFMUCD-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.38, ALogP 2.29, HBA 6, HBD 2, PSA 105.75, QED 0.65
Compound (SMILES): Cc1n[nH]c(-c2cc(S(=O)(=O)NC3CCCc4ccccc43)c(C)s2)c1C
InChIKey: JVSKXVULCIYOPZ-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of human pendrin expressed in FRT cells co-expressing EYFP-HIF assessed as reduction in pendrin-mediated Cl(-)/r exchange incubated for 10 mins by pH-sensitive fluorescent probe BCECF-AM based fluorescence assay relative to control
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.56, ALogP 4.42, HBA 4, HBD 2, PSA 74.85, QED 0.68
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N[C@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: RNJSOOXYHVOLCF-VQTJNVASSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.44, ALogP 4.14, HBA 3, HBD 3, PSA 80.71, QED 0.53
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1F
InChIKey: GJSMPGYKCBOZLW-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 730.15, ALogP 4.4, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): N#CCn1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cn1
InChIKey: HRFBKUPXYJZSOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 345.37, ALogP 1.4, HBA 7, HBD 2, PSA 122.51, QED 0.74
Compound (SMILES): CC(C)=CCC12OCC3CC(C=C4C(=O)c5c(cccc5OS(C)(=O)=O)OC431)C2=O
InChIKey: CTKQBJPQGAMJPT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 430.48, ALogP 2.61, HBA 7, HBD 0, PSA 95.97, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c3ccccc23)cc1
InChIKey: UWONTANRISTLBQ-MWTRTKDXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 486.59, ALogP 4.72, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2coc3ccccc3c2=O)cc1
InChIKey: VAOSAOSIPLLBLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2
InChIKey: BFQYCHQCQCZVFJ-APKGMPDHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1605.87
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CO)NC(=O)C2CCCCC2)cc1
InChIKey: SMYPJBZKKLCCRK-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 1.76, HBA 5, HBD 4, PSA 124.6, QED 0.53
Compound (SMILES): CCc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: BEUXLHXNNKSHIB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK2/CyclinA expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 253.35, ALogP 3.66, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): O=C1NCCn2c(C3CCN(Cc4ccccc4)CC3)nc3cncc1c32
InChIKey: ZEXCKQPPOYSAKB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.45, ALogP 2.55, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): Cc1ccsc1CNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: XZKPESNHPFGJQU-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 469.66, ALogP 4.55, HBA 8, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(C3=CCN(C(=O)CC#N)CC3)c2)cc1
InChIKey: VSHDDKIEQYDAMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 451.55, ALogP 2.64, HBA 6, HBD 1, PSA 120.39, QED 0.72
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1
InChIKey: VDCQVPMVSIZVRR-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 483.65, ALogP 3, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: MQAQYZFPDYIZOW-NDENLUEZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.43, ALogP 5.15, HBA 6, HBD 0, PSA 112.74, QED 0.33
Compound (SMILES): CC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1.Cl
InChIKey: YIYFPZMUTRBLQO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.56, ALogP 3.42, HBA 6, HBD 2, PSA 112.49, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: MMIVVNBNKWUIOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 373.42, ALogP 3.33, HBA 5, HBD 3, PSA 110, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCCc2ccccc2)cc1Br
InChIKey: XWTWKKFMRZDTAA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.39, ALogP 2.15, HBA 5, HBD 3, PSA 109.49, QED 0.52
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: RXOOMFCECVMOIU-VJLUAKINSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 2943.53
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@H](C)N[C@@H]2C
InChIKey: BGRFOYDBKLQJDW-QWHCGFSZSA-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 462.62, ALogP 4.32, HBA 7, HBD 3, PSA 75.28, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: PSXXASVOQOQBFU-FOCLMDBBSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 16.54 nM (pChEMBL 7.78000020980835)
Descriptors: MW 449.58, ALogP 4.42, HBA 4, HBD 2, PSA 88.16, QED 0.33
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCC4CCN(C)CC4)nc13)C(=O)N2C
InChIKey: NAWYGSFEYPPEBF-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.61, ALogP 3.39, HBA 7, HBD 2, PSA 103.87, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIKey: ATFITIQQSWCPIQ-XPTLAUCJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 413.67, ALogP 6.35, HBA 3, HBD 2, PSA 66.4, QED 0.18
Compound (SMILES): NC(=O)c1cccc(C#CCC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: BAGFHPWWDYNPCK-KHTYJDQRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.42, ALogP -0.04, HBA 9, HBD 4, PSA 162.4, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCC2)c2ccccc2)cc1
InChIKey: VSNSVXAEVXTUID-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of human CaMKIIalpha using calmodulin and syntide-2 incubated for 15 mins by ELISA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.53, ALogP 4.43, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1
InChIKey: HJUQVDXAHGERHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.7, ALogP 6.63, HBA 3, HBD 2, PSA 47.28, QED 0.48
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(C)cc4)cc3F)c2cc1OC
InChIKey: IXRBAJAVWLMFFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 55.39 nM (pChEMBL 7.260000228881836)
Descriptors: MW 525.56, ALogP 5.14, HBA 7, HBD 2, PSA 115.85, QED 0.33
Compound (SMILES): O=C(/C=C/C=C/c1cc(O)c(O)c(O)c1)N1CCCCC1
InChIKey: XMPVKOGLTZJISF-YPCIICBESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli using arachidonic acid as substrate by UV-vis spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 289.33, ALogP 2.39, HBA 4, HBD 3, PSA 81, QED 0.45
Compound (SMILES): COCCn1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3ccsc3n2)cn1
InChIKey: KRDMYBMBLAAYGH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 185.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.49, ALogP 4.27, HBA 9, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): Cc1cc(=O)n(Cc2cc(CN)cc(C(F)(F)F)n2)c(=O)n1Cc1ccncn1.Cl
InChIKey: JTJOOISZSQOZBF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.37, ALogP 1.08, HBA 8, HBD 1, PSA 108.69, QED 0.68
Compound (SMILES): CCC(O)c1ccc2c(-c3cccc(C(N)=S)c3)cn(CC(CF)CF)c2c1
InChIKey: BSQWVYQRUGHOLM-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 4.698999881744385)
Descriptors: MW 402.51, ALogP 4.94, HBA 3, HBD 2, PSA 51.18, QED 0.52
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)c2n1
InChIKey: VRPNPBVFGNWZEJ-LJQANCHMSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 508, ALogP 2.72, HBA 8, HBD 2, PSA 127.59, QED 0.45
Compound (SMILES): CN(C(=O)c1cccc2ccccc12)[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF
InChIKey: ZVDGRVBNUJKIMC-QFIPXVFZSA-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 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 406.46, ALogP 3.18, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1NC(=O)c1ncc(-c2ccccc2)s1
InChIKey: WBTJZINHZXMKFB-AAEUAGOBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.4, ALogP 2.34, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: KFSASJCLNAOGLD-OUUBHVDSSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.4, ALogP 0.38, HBA 7, HBD 5, PSA 128.48, QED 0.5
Compound (SMILES): Cc1ccn([C@@H](CC(=O)N2CCC(O)(Cn3cnc4c(cnn4Cc4ccc(F)cc4)c3=O)CC2)C(F)F)n1
InChIKey: PTSKLBFLMNNWHX-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 C-terminal domain (unknown origin) (208 to 1102 residues) expressed in Sf9 cells using monoubiquitinated ubiquitin-rhodamine substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 543.55, ALogP 2.54, HBA 9, HBD 1, PSA 111.07, QED 0.37
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)(C)C)C(C)C
InChIKey: NPFDHWMAIYVSMZ-ORSJDMTGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 71.08 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2648.18
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nc3[nH]nc(-c4ccc(C)cc4)c23)cc1Br
InChIKey: AYQBOZIYEBXBSE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 438.28, ALogP 5.07, HBA 4, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCCCCCC(=O)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)=C2c1ccccc1
InChIKey: CXVIXELBRGYJOW-OCTREFHSSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS measured after overnight incubation by fluorescence polarization assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 880.08, ALogP 10.24, HBA 8, HBD 5, PSA 177.28, QED 0.05
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)n(Cc3ccccc3)n2)cc1
InChIKey: YCGMRGQWLOCGAN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 5025 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.28, ALogP 5.42, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC(C)(C)CO)cc3)n2C)c(Cl)c1Cl
InChIKey: VKDBLSBTMYGSNS-LJQANCHMSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 585.51, ALogP 3.59, HBA 8, HBD 3, PSA 134.93, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: CFCNKBNDWQNSIO-MRHHCFRNSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 757.89, ALogP 1.88, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): C[C@@H]1O[C@@H](OCc2cn(CCCCCC(=O)N(O)Cc3cn(CCCOc4c5cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c4OCCCn4cc(CN(O)C(=O)CCCCCn6cc(CO[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)nn6)nn4)Cc4cc(C(C)(C)C)cc(c4OCCCn4cc(CN(O)C(=O)CCCCCn6cc(CO[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)nn6)nn4)Cc4cc(C(C)(C)C)cc(c4OCCCn4cc(CN(O)C(=O)CCCCCn6cc(CO[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)nn6)nn4)C5)nn3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YURDQYHUBCHBPF-XBANDQJDSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa LecB by fluorescence polarization assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2631.08
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(-c3cccc(S(F)(F)(F)(F)F)c3)n2)cc1
InChIKey: RGPRABLXRYJELS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.35, ALogP 4.16, HBA 6, HBD 2, PSA 92.93, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: SYGDEVMRZDCYDG-OAHLLOKOSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.54, ALogP 3.2, HBA 7, HBD 3, PSA 119.83, QED 0.53
Compound (SMILES): Cc1cc(N2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)ccn1
InChIKey: VCRYBLYXUKAWBL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.52, ALogP 3.13, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: MLKUMODNHNMDBV-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.98, ALogP 5.99, HBA 5, HBD 2, PSA 75.11, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: ZSPBSSJYWQDARC-LJQANCHMSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 477.89, ALogP 5.62, HBA 5, HBD 3, PSA 95.34, QED 0.31
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OC4CCN(C)CC4)cc3[nH]c2=O)ccc1C#N
InChIKey: WXTNBBYABWLYTK-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.94, ALogP 4.15, HBA 6, HBD 2, PSA 90.38, QED 0.58
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccccc3F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: LFORFCPNUIBQQZ-XGAFWQRZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.66, ALogP 3.56, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: AXUJJCQTNWSUOF-ASDGIDEWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 706.29, ALogP -0.18, HBA 7, HBD 11, PSA 283.29, QED 0.05
Compound (SMILES): COc1nc2ccc(Br)cc2cc1C(c1cccc2c1OCO2)C(O)(CCN(C)C)c1cccnc1C
InChIKey: MSHIBWRUCWVBPT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.48, ALogP 5.41, HBA 7, HBD 1, PSA 76.94, QED 0.31
Compound (SMILES): [11CH3]Oc1ccc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)c(F)c1
InChIKey: SJTAQJTXNNWMAB-BJUDXGSMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of mGlu2R (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.4, ALogP 2.8, HBA 5, HBD 1, PSA 102.59, QED 0.66
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(F)(F)c3cc(Cl)ccc3F)CC2)c1=O
InChIKey: URDDELFBUGUQSH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.94, ALogP 5.31, HBA 5, HBD 1, PSA 78.13, QED 0.5
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3Cl)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: SGOYWEKDNWUEPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 4082.09 nM (pChEMBL 5.389999866485596)
Descriptors: MW 560.93, ALogP 2.89, HBA 12, HBD 2, PSA 168.45, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc3ccccc3c1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc3ccccc3c1)CC2
InChIKey: YODFGSNZPZOOIP-COCZKOEFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 664.8, ALogP 8.74, HBA 5, HBD 0, PSA 60.47, QED 0.18
Compound (SMILES): COC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2
InChIKey: QWFNKMHDASJEEU-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 343.38, ALogP 1.96, HBA 6, HBD 0, PSA 77.57, QED 0.8
Compound (SMILES): O=C(Nc1cc2oc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: PFCFMZHQWUDEEB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 477.53, ALogP 2.17, HBA 10, HBD 2, PSA 121.26, QED 0.45
Compound (SMILES): O=c1cc(OCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIKey: GXECUHTVFHYCHG-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.49, ALogP 3.93, HBA 6, HBD 0, PSA 58.81, QED 0.35
Compound (SMILES): O=C(c1cccc(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIKey: YNVPMLAQWOPHRJ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.39, ALogP 3.34, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): C/C(=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)CO
InChIKey: KCYKVBCVFBSOKZ-KPKJPENVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 27340 nM (pChEMBL 4.559999942779541)
Descriptors: MW 396.44, ALogP 2.73, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)sc1Cl
InChIKey: YFPSSYQGBFIFHX-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 453.37, ALogP 4.47, HBA 5, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2nnco2)c1
InChIKey: MPMGZKCEZMMXMY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 171.16, ALogP 1.61, HBA 4, HBD 0, PSA 62.71, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIKey: AVLYVKPANXQIGA-FQEVSTJZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 2.82, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)/C=C/C(=O)c2ccc(C)cc2)C2CC2)cc1OC
InChIKey: GTENTLZUYBDEIB-JQIJEIRASA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 76620 nM (pChEMBL 4.119999885559082)
Descriptors: MW 478.59, ALogP 4.4, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): COc1ccc(OC)c2c1C(=O)c1nc(C#N)c(C#N)nc1-2
InChIKey: YQGZFBCXAWLNPU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.25, ALogP 1.45, HBA 7, HBD 0, PSA 108.89, QED 0.7
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC1(CC2)CCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: KMOFZECFMSWPOY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-H2 as substrate measured by electrophoretic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 434.41, ALogP 3.61, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CCCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MAMIBVRNOYOUBU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 542.15, ALogP 6.65, HBA 5, HBD 3, PSA 84.22, QED 0.2
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc(O)c2CC=C(C)C)cc1O
InChIKey: VQIRQGJIFQAESV-XYOKQWHBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 synthesis using arachidonic acid substrate by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.51, ALogP 6, HBA 4, HBD 3, PSA 69.92, QED 0.4
Compound (SMILES): O=C(NNC(=S)Nc1cccc(F)c1)c1ccccc1O
InChIKey: XMJXMFJIACWJPA-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.33, ALogP 2.16, HBA 3, HBD 4, PSA 73.39, QED 0.51
Compound (SMILES): CC(C)Nc1nc(-c2ccccn2)ncc1OC(C)C
InChIKey: VPNKTWFACZKULT-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 3.15, HBA 5, HBD 1, PSA 59.93, QED 0.91
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
InChIKey: OEYMFWZLIZCCJF-BICNDEOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.49, ALogP 4.74, HBA 3, HBD 2, PSA 69.22, QED 0.6
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](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ZIHQBJOSROVMDO-XIGUMHDCSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1843.94
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(C(=O)O)c1O
InChIKey: HLGWNAJQDWZVDI-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 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.67, ALogP 3.32, HBA 5, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3ccc(-c4ccccc4)[nH]c3=O)[C@H]2C1
InChIKey: FQHFJZFHCGXUKQ-PBHICJAKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 1.67, HBA 4, HBD 1, PSA 80.2, QED 0.85
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC(C)=O)C2
InChIKey: PQXRUCCDZBKTIA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.98, HBA 5, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@@H]1CO
InChIKey: CJDCZVBFZVDWJU-IAQYHMDHSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 360.41, ALogP 2.88, HBA 6, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: MUUJQDZLRYGKPH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 441.92, ALogP 4.68, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)o1
InChIKey: KWAPUVOQMUFQBF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): C=C(C)c1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIKey: WYWUNIVLRXNRFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 559.6, ALogP 7, HBA 6, HBD 2, PSA 101.9, QED 0.23
Compound (SMILES): COc1cccc2nc(C(=O)N(CCN(C)C)C3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12
InChIKey: XZSVNSUXHLAOOA-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human CENP-E motor domain assessed as ADP levels preincubated with protein motor domain/microtubule for 60 mins followed by ATP addition measured after 20 mins by ADPglo assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 605.52, ALogP 5.3, HBA 7, HBD 0, PSA 84.22, QED 0.28
Compound (SMILES): Cc1cc(Br)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: BXRBMVGQBCZZPB-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 271.11, ALogP 2.56, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NCCN(C)C)cc3OCCO)nc2N1C1CCCC1
InChIKey: VQBDOEAPEQAQSE-OAQYLSRUSA-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 = 126.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 543.64, ALogP 2.53, HBA 9, HBD 3, PSA 123.16, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)O
InChIKey: MBDKGXAMSZIDKF-VJIACCKLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.55, ALogP 4.59, HBA 3, HBD 3, PSA 86.63, QED 0.24
Compound (SMILES): CCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: PAKWTTKUTKCHMW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.75, ALogP 3.14, HBA 4, HBD 0, PSA 39.3, QED 0.73
Compound (SMILES): CCc1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)c1.Cl
InChIKey: YQCKRINTGWUBJZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 415.42, ALogP 5.17, HBA 4, HBD 2, PSA 77.24, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: UEPBCYPUUWMSTC-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 446.82, ALogP 4.99, HBA 4, HBD 2, PSA 79.26, QED 0.47