lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)Nc1ccc(F)cc1
InChIKey: WIYPRULFGYFRDS-XCVCLJGOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 83810 nM (pChEMBL 4.079999923706055)
Descriptors: MW 405.38, ALogP 5.01, HBA 5, HBD 4, PSA 102.93, QED 0.28
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)c(CN3CCNC(=O)C3)n2c1
InChIKey: LCHFQACMDCUCHW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.4, ALogP 2.24, HBA 4, HBD 1, PSA 49.64, QED 0.81
Compound (SMILES): O=c1[nH]c(SCc2ccccc2)nc2ccccc12
InChIKey: UGTCWCXNSKYVOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.34, ALogP 3.22, HBA 3, HBD 1, PSA 45.75, QED 0.59
Compound (SMILES): COc1ccc2cc(C(C)c3n[nH]c(=S)n3/N=C/c3ccccc3)ccc2c1
InChIKey: IMLTVIQBQHAEMA-OEAKJJBVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.5, ALogP 5.14, HBA 5, HBD 1, PSA 55.2, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)cnn1-c1cc(C(=O)O)ccn1
InChIKey: DYVKRSMFVROHFY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: ALZRQUKSAAAXFT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 713.79, ALogP 7.26, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): CCOC(=O)c1c(Cc2c(F)cccc2F)[nH]c2c1cc(O)c1ccccc12
InChIKey: BGBUGMBMNVZKEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.38, ALogP 5.07, HBA 3, HBD 2, PSA 62.32, QED 0.49
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIKey: DYLOGMITWFWTCN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 466.87, ALogP 5.18, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1
InChIKey: XEETXODNUHEINK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.92, ALogP 3.85, HBA 9, HBD 0, PSA 100.61, QED 0.41
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: UNPSHKPWHBDUJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.41, ALogP 3.26, HBA 7, HBD 1, PSA 94.4, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
InChIKey: YZRJNYRXPWEISB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 563.15, ALogP 7.58, HBA 4, HBD 0, PSA 40.85, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Br)cc5F)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QLKMMIQSJUWKAD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 785.65, ALogP 7.04, HBA 10, HBD 1, PSA 111.05, QED 0.14
Compound (SMILES): CCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O
InChIKey: OKSVMKSWDKWLBF-CAPFRKAQSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 317.36, ALogP 4.58, HBA 4, HBD 2, PSA 62.05, QED 0.47
Compound (SMILES): C[C@H]1[C@@H](CCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIKey: NTJKWZNTNKLZKH-RXKULCBVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 914.09, ALogP 7.05, HBA 14, HBD 3, PSA 199.72, QED 0.09
Compound (SMILES): Clc1cccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)c1
InChIKey: NOSWREMGTGWHAH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 366.89, ALogP 4.69, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCNC3)cn2)c1
InChIKey: FVWOSXINYHWYTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 258.28, ALogP 1.18, HBA 5, HBD 2, PSA 80.04, QED 0.86
Compound (SMILES): N#C/C=C/c1cc(F)c(Nc2nc(NCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(F)c1
InChIKey: HYWDLWBOGLAFJR-HNQUOIGGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase infected in human MT2 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517.54, ALogP 4.18, HBA 10, HBD 3, PSA 134.81, QED 0.27
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CEWJWYJTMKRQTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 511.63, ALogP 4.66, HBA 8, HBD 2, PSA 87.55, QED 0.24
Compound (SMILES): COC(=O)CCS(=O)(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: OECGRWHBAZTUJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.53, ALogP 3.71, HBA 10, HBD 1, PSA 155.06, QED 0.46
Compound (SMILES): Oc1ccc(Cl)c(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: VVZUXGYMJIQUBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.27, ALogP 4.91, HBA 6, HBD 2, PSA 75.86, QED 0.47
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Cl)c(Cl)c1Cl
InChIKey: PGQWHRQEBMQMQA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.59, ALogP 5.11, HBA 4, HBD 2, PSA 64.08, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)CC=CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QYBOHMGQMFYVJK-APYWWOEASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 741.93, ALogP 1, HBA 9, HBD 8, PSA 246.28, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(CC2CCCCC2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PMOFSXKDQJNMHB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 449.57, ALogP 5.83, HBA 3, HBD 1, PSA 74.68, QED 0.49
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCNC(=O)NC(C)(C)CO)cc1
InChIKey: AUGARWHQIUJYHM-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.61, ALogP 0.42, HBA 8, HBD 8, PSA 171.74, QED 0.24
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CCOCC3)cc12
InChIKey: YEJLNLKEIOPROS-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 491.94, ALogP 3.97, HBA 8, HBD 2, PSA 120.95, QED 0.57
Compound (SMILES): CC(C)CC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: XNYVULHMPZSVEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.47, ALogP 3.76, HBA 4, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3cccc(Cl)c3)nc21
InChIKey: HLLNEXVBZMXHSA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 577.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 308.72, ALogP 3.51, HBA 3, HBD 1, PSA 62.82, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)nn3)ccc12
InChIKey: KIEVEPXUCHITOK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 974.08, ALogP 7.84, HBA 17, HBD 0, PSA 180.46, QED 0.04
Compound (SMILES): Cc1nn(C(=O)c2ccccc2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: BWBYLAJJDHKPAY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.22, ALogP 4.44, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Nc1cnc(Cl)cc1NC(=O)Nc1cc(C(F)F)ns1
InChIKey: BHNVQLOUIWHYIX-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 319.72, ALogP 3.36, HBA 5, HBD 3, PSA 92.93, QED 0.76
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: UAZVAVXMYLMNGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 643.59, ALogP 6.66, HBA 6, HBD 3, PSA 118.53, QED 0.2
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)O)cc3)nc1-2
InChIKey: NWXKVZFBLTYFLB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.42, ALogP 3.2, HBA 7, HBD 2, PSA 100.89, QED 0.54
Compound (SMILES): Fc1cccc2c1CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: KCGKLWZHTOYKRR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.42, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(C)cc2)c2nc(-c3ccco3)nn12
InChIKey: VZZVLIAOJYESIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 362.39, ALogP 2.66, HBA 7, HBD 2, PSA 97.35, QED 0.57
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CN1CCCC1)C2
InChIKey: IGKCVYYWIMKBTD-WOSRLPQWSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 265.4, ALogP 2.84, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)noc2C(F)(F)F)cc1
InChIKey: XHFUUZQRUGVRGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 8145 nM (pChEMBL 5.090000152587891)
Descriptors: MW 385.34, ALogP 4.57, HBA 4, HBD 0, PSA 60.17, QED 0.62
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1(C(F)(F)F)CCC1
InChIKey: JMXDYRPULRGASG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 440.49, ALogP 3.9, HBA 4, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): C/N=C(/NC)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BUTLEQIALMEFRP-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 843.99, ALogP -2.73, HBA 10, HBD 11, PSA 300.36, QED 0.03
Compound (SMILES): OC(F)(F)CNc1nc(Nc2cc(F)cc(F)c2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIKey: NWWKVNSSEZNRHV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.28, ALogP 3.09, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2nc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIKey: JKWKGKZGJMIKOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 456.55, ALogP 3.99, HBA 6, HBD 1, PSA 103.91, QED 0.64
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: VGMUALBPUOKLMR-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2751 nM (pChEMBL 5.559999942779541)
Descriptors: MW 375.45, ALogP 2.41, HBA 5, HBD 0, PSA 83.76, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2cccc3cccnc23)C1
InChIKey: UBSWSARTLVUIMB-HNNXBMFYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.44, ALogP 2.81, HBA 6, HBD 0, PSA 77.96, QED 0.67
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2C#N)CC12CC2
InChIKey: QXXFPVNHPWYPOG-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.49, ALogP 2.12, HBA 6, HBD 1, PSA 105.98, QED 0.71
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1ccc(C(F)(F)F)cc1O
InChIKey: WCOVFXVCWRMHFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.28, ALogP 6.11, HBA 5, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(N(C)C)c3c2)c1F
InChIKey: BOZFKXNNOSNIAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 437.47, ALogP 3.31, HBA 5, HBD 3, PSA 107.19, QED 0.53
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(OC(F)(F)F)cc3O2)cc1
InChIKey: IGARLPIFTKFVAH-YJBOKZPZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.38, ALogP 4.39, HBA 5, HBD 1, PSA 74.22, QED 0.65
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: IMMWPDHMKJNXEV-CYBMUJFWSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 435.33, ALogP 5.46, HBA 5, HBD 1, PSA 51.97, QED 0.54
Compound (SMILES): Cn1ccc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: QCQLUIVJCWNARE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 427.45, ALogP 4.25, HBA 7, HBD 2, PSA 80.55, QED 0.69
Compound (SMILES): Cc1cc(Oc2ccnc(NC(=O)N3CCC(N4CCN(C)CC4)CC3)c2)ccc1NC(=O)C1(C(=O)Nc2ccc(F)cc2)CC1
InChIKey: HBCLIMFCYITYLF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 629.74, ALogP 4.92, HBA 7, HBD 3, PSA 119.14, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Cn2cc(F)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc32)ccn1
InChIKey: XBEKZAILAGXNQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 519.89, ALogP 5.9, HBA 4, HBD 3, PSA 88.05, QED 0.29
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(C2CCC2)cc1
InChIKey: YZPJUDODCSEWCG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 9239 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.57, ALogP 5.17, HBA 4, HBD 1, PSA 62.54, QED 0.39
Compound (SMILES): COc1ccc(-n2c(SCc3cn(-c4ccc(C(=O)O)cc4)nn3)nc3ccccc3c2=O)cc1
InChIKey: OAELAQULTUXZTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 485.53, ALogP 3.97, HBA 9, HBD 1, PSA 112.13, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(C[C@@H]2CCCO2)CC1
InChIKey: NAKWPXNZCATJNY-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.43, ALogP 0.9, HBA 6, HBD 0, PSA 68.31, QED 0.8
Compound (SMILES): O=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: NVAQKCTUPFIUMI-YANBTOMASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.49, ALogP 4.15, HBA 5, HBD 2, PSA 93.73, QED 0.51
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(F)cc1
InChIKey: YOAYREJMPDJKKK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 382.44, ALogP 3.09, HBA 6, HBD 1, PSA 75.94, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](COc2ccccc2)C1
InChIKey: OBPMATAEBFRBFJ-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.5, HBA 5, HBD 0, PSA 65.07, QED 0.82
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(CC4CCCCC4)CC3)c2cc1OC
InChIKey: LOFGHZCHWSTQLU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.67, ALogP 3.86, HBA 8, HBD 1, PSA 65.99, QED 0.64
Compound (SMILES): COc1cc(C)c(Cc2cc3c(s2)CCN(C#N)C3)cc1[C@@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@H]1O
InChIKey: MNCHCPLVIYRKIQ-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.54, ALogP 1.99, HBA 8, HBD 3, PSA 106.18, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(COc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIKey: XYZIXFRCBYTCNC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: P23471
Assay: Inhibition of PTPRZ1 (unknown origin) using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 448.36, ALogP 3.85, HBA 5, HBD 0, PSA 77.51, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: POVNTXOTUBUGNB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 558.06, ALogP 6.95, HBA 5, HBD 1, PSA 92.55, QED 0.2
Compound (SMILES): COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: DTUDJHLFAYUQKL-BHIYHBOVSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 494.11, ALogP 5.04, HBA 8, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC[Se]C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VTJDIEBNSYATEZ-BGBFCPIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity to CCKB receptor (unknown origin) expressed in HEK cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Kd = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1086.19
Compound (SMILES): COc1ccc2cc(C(=O)CCCN3CCC(Cc4ccccc4)CC3)ccc2c1.Cl
InChIKey: AYVXKMQBINGKBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.55, ALogP 5.77, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Oc1cc(Cc2ccccc2Cl)nn1-c1cc(-c2nnn[nH]2)ccn1
InChIKey: JPLBXAXASCZHGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.77, ALogP 2.4, HBA 7, HBD 2, PSA 105.4, QED 0.58
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(-n2cccn2)cc1
InChIKey: ZQVGHRRKWOITDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 345.36, ALogP 3.03, HBA 6, HBD 1, PSA 85.83, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: LNBODZAEHKKSTR-JHOWLAAKSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 1.266 nM (pChEMBL 8.899999618530273)
Descriptors: MW 3657.24
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(F)c2)=N1
InChIKey: KWBDGZKWWSOTIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 403.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.33, ALogP 2.17, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): c1ccc(-n2ncc3c2CCCC3CCN2CCOCC2)cc1
InChIKey: NTRXRHOREDBYQW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 311.43, ALogP 3.01, HBA 4, HBD 0, PSA 30.29, QED 0.87
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)nc2)CC1
InChIKey: XKZZWESLMRHCAW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.49, ALogP 0.96, HBA 9, HBD 2, PSA 118.09, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)Cc1ccc2oc(-c3ccc(NC(=S)Nc4ccc(-c5nc6cc(CC(=O)NCC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1
InChIKey: LUABNAGLRWQJCT-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 728.69, ALogP 4.88, HBA 9, HBD 6, PSA 208.92, QED 0.09
Compound (SMILES): Cc1cccc(C(=O)n2nc(C)cc2C)c1
InChIKey: JHMXMEFWWLGQOR-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by malachite green reagent-based assay
Measurement: IC50 = 41530 nM (pChEMBL 4.380000114440918)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1cc(=O)c(O)c(C(c2ccc(CCc3ccccc3)cc2)c2oc(C)cc(=O)c2O)o1
InChIKey: UEJPIJRIQVWZCA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.48, ALogP 4.59, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccc(F)cc2c2c(F)cccc21
InChIKey: BJSWBVPXHATIGL-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 3634 nM (pChEMBL 5.440000057220459)
Descriptors: MW 434.46, ALogP 3.49, HBA 5, HBD 1, PSA 75.68, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: XHRMKBCMEMKUTH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 4.37, HBA 5, HBD 0, PSA 53.56, QED 0.52
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccc(F)cc4)CC3)n2c1)S(C)(=O)=O
InChIKey: LPDSQLUSQAWFBL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 590.51, ALogP 4.8, HBA 6, HBD 0, PSA 78.23, QED 0.32
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCCC3)cc2)n(CCCC)c1=O
InChIKey: KPPXBOVRCFETTD-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 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 593.77, ALogP 3, HBA 10, HBD 1, PSA 106.63, QED 0.29
Compound (SMILES): CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccc(C)c3)cc2c1C(N)=O
InChIKey: IRGAVEDIAARWCQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 460.58, ALogP 3.98, HBA 5, HBD 4, PSA 130.39, QED 0.44
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)cc2)C1.Cl.Cl
InChIKey: HJOARWJYLHFTDH-OWRGXFNZSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1145.07
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(-c3ccc(Cl)cc3)[se]2)cc1
InChIKey: JYGGIMIJDKSSNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.75
Compound (SMILES): COc1ccc(C(=O)CN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: GVEVRWIZSXNLKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 323.44, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C1CC1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: XWKYCZLYOXETNW-LWYYNNOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.53, ALogP 1.96, HBA 6, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: VZGFBAAGXFHRLN-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 399.47, ALogP 1.58, HBA 6, HBD 1, PSA 90.17, QED 0.71
Compound (SMILES): COc1cc2[nH]c(=O)c(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3C)cc2cc1CCCN1CCOCC1
InChIKey: POHQJYNVAANCNU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full-length GST-tagged DYRK1A expressed in baculovirus expression system using RRRFRPASPLRGPPK as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.12, ALogP 4.95, HBA 6, HBD 3, PSA 112.76, QED 0.24
Compound (SMILES): COc1cccc(CN2CCC(Nc3nc(N4CCN(C)CC4)nc4cc(OC)c(OC)cc34)CC2)c1
InChIKey: LXYCSUNUKIJPSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.65, ALogP 3.48, HBA 9, HBD 1, PSA 75.22, QED 0.49
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc(CN)cc2)c1
InChIKey: DJQBDKJDOVATLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.4, ALogP 3.99, HBA 4, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: RLFFPVHCGCAACH-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 101.07, QED 0.7
Compound (SMILES): CCN(Cc1nc2c(N)nc3cc(C4=CCCC4)ccc3c2[nH]1)C(C)=O
InChIKey: MLTFIKCMNRDFLD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 3.63, HBA 4, HBD 2, PSA 87.9, QED 0.75
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4c3CCCC4)c2c1
InChIKey: ICFHBKASGMSAQP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate incubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 5012 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.51, ALogP 4.15, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O)OCc1ccccc1
InChIKey: VIQVFWBSCSJFHT-WMCAAGNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 354.36, ALogP 2.49, HBA 4, HBD 3, PSA 104.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: PNBBOZFIPOATJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 2335.2 nM (pChEMBL 5.630000114440918)
Descriptors: MW 434.48, ALogP 2.01, HBA 5, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(Cl)c3)c(NC(=O)OCc3ccccc3)oc12
InChIKey: FLVDPLHHVNZTKO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.83, ALogP 5.98, HBA 6, HBD 2, PSA 100.18, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1
InChIKey: RCZOPAXAIJZZCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 825.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.33, ALogP 1.68, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4F)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: GCTATEMCMZSCCR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 498.6, ALogP 5.26, HBA 5, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): CCS(=O)(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: CJEVPKOFXNDAEO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.43, ALogP 2.82, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
InChIKey: SLIYOOCINHABAV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 603.58, ALogP 6.45, HBA 6, HBD 3, PSA 109.15, QED 0.18
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: RSRCHXJDIHYWQR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 541.48, ALogP 6.93, HBA 4, HBD 0, PSA 40.85, QED 0.24