lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(Cl)c4)CC3)cc2oc1=O.Cl
InChIKey: GDJVHXJRIIZVEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.93, ALogP 5.35, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): c1ccc(CSCCn2ccnc2)cc1
InChIKey: MBFGHLOSHFHFMM-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.32, ALogP 2.82, HBA 3, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): NC(=S)c1cccc(-c2cccc(OCc3ccccc3)c2)c1
InChIKey: ANAHVMIRMVFSSE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 4.57, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(=O)NC3COC3)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: JXNGBQDHJIDVTP-DSPMFFIESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 755.92, ALogP 3.47, HBA 10, HBD 4, PSA 184.85, QED 0.2
Compound (SMILES): Cc1cc(-c2cccnc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: QEPGCTVBDNUVFX-SNVBAGLBSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 269.3, ALogP 2.86, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)cc12
InChIKey: MVLQSAIIKQCXDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.43, ALogP 5.25, HBA 5, HBD 1, PSA 79.52, QED 0.47
Compound (SMILES): CCOc1c(Cl)cc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1Cl
InChIKey: UEAUHRIJWPLYQI-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.28, ALogP 5.88, HBA 4, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1F
InChIKey: OAOJHDHQGVRXAO-OAHLLOKOSA-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 = 36497 nM (pChEMBL 4.440000057220459)
Descriptors: MW 509, ALogP 4.5, HBA 6, HBD 1, PSA 94.47, QED 0.47
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2
InChIKey: DDNFIPLVZXLVFM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 493.66, ALogP 4.3, HBA 8, HBD 3, PSA 88.17, QED 0.3
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCSC2(C)C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: URIZIRZVFHUBKU-DGGQNWKXSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1674.95
Compound (SMILES): NC(=S)c1cccc(-c2ccc(O)c3c2CCC3=O)c1
InChIKey: VVDJSDPDCFFLQP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.35, ALogP 2.82, HBA 3, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): Cn1ccc2cc(-c3cnc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)cnc21
InChIKey: SCWRPIOZZNFBHK-OAHLLOKOSA-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 364.38, ALogP 2.06, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc4c(c3)C[C@H](C(=O)O)C4)sc2n1
InChIKey: KFKVTFVKKCAABS-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.48, ALogP 2.96, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N/c4ccccc4F)c3F)cc12
InChIKey: BEWOSIHVWOCZFZ-CYYJNZCTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using preheated compound at 60 degC for 30 mins by Western blot analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.36, ALogP 5.05, HBA 6, HBD 2, PSA 104.62, QED 0.44
Compound (SMILES): Cl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: ITAROYDDSYQUPB-RRHSQXQGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 390.84, ALogP 3.9, HBA 4, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RDZHNFZDJQDIFX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.44, ALogP 3.55, HBA 6, HBD 2, PSA 124.22, QED 0.45
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)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](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YPSCYGNTGYKAIC-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2868.48
Compound (SMILES): Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1
InChIKey: XTBSLWOQEQABAC-RPPGKUMJSA-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 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.41, ALogP 3.96, HBA 5, HBD 2, PSA 93.26, QED 0.66
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: DKWADMRWUAEMEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's spectrophotometric method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.67, ALogP 8.02, HBA 5, HBD 0, PSA 51.91, QED 0.11
Compound (SMILES): Cc1c(C(=O)N2CCCC3(CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HECCFJDCKOCVDR-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 = 1 nM (pChEMBL 9)
Descriptors: MW 352.4, ALogP 1.53, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@@H](n4ccnc4)C45CC4CC[C@]35C)[C@@H]1CC=C2n1cnc2ccccc21
InChIKey: WICVRUCWSNYEPA-JMBQUFMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT-induced androgen receptor transactivation in human LNCaP cells after 24 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.62, ALogP 6.58, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)ccc2F)c1F
InChIKey: MJOOUABAEOZHTB-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.51, ALogP 3.49, HBA 5, HBD 3, PSA 107.97, QED 0.13
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MQQSFPDDBOQCGC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.52, ALogP 0.36, HBA 9, HBD 2, PSA 162.97, QED 0.39
Compound (SMILES): COc1ccc(-c2c(Oc3cccnn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: WELQNTCZMRNOHL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.52, ALogP 5.61, HBA 7, HBD 1, PSA 94.4, QED 0.33
Compound (SMILES): Clc1cc(/N=C/c2ccc3[nH]ncc3c2)cnc1Cl
InChIKey: URIFNKZDEQYIEQ-FZSIALSZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.14, ALogP 4.02, HBA 3, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(O)cc4)n[nH]c3n2)cc1
InChIKey: SIOSLIQGCBJSTO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 129.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): CCNC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: KDAITDMDOSJVDK-ACIOBRDBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 356.55, ALogP 5.14, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2cccnc2)cc1
InChIKey: GYUKEVKPDRXPAB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 199.21, ALogP 2.45, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2C[C@H]3CC[C@@H](C2)O3)CC1
InChIKey: BWGKLNZDMAUPGD-IYBDPMFKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MGLL derived from mouse brain homogenates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.43, ALogP 4.82, HBA 5, HBD 0, PSA 45.25, QED 0.5
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=CO
InChIKey: CDAMSFZURJIJEO-DDYHGQIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 568.72, ALogP 2.97, HBA 5, HBD 4, PSA 110.77, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CC3(CSC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SNBQEJMFLDIAIJ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.41, ALogP 0.71, HBA 7, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): CC(C)c1c(-c2cnn(C)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: IVOLDEDUWPWUCN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 282.31, ALogP 1.42, HBA 6, HBD 1, PSA 91.77, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: VPDNRKUKGAEPOP-RBQYVVDOSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2646.08
Compound (SMILES): COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1
InChIKey: WEHOIIGXTMKVRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.42, ALogP 4.98, HBA 4, HBD 1, PSA 47.14, QED 0.57
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
InChIKey: KCQYFZPZEHOMAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 4643 nM (pChEMBL 5.329999923706055)
Descriptors: MW 463.46, ALogP 2.27, HBA 9, HBD 1, PSA 102.52, QED 0.73
Compound (SMILES): Cc1ccc(NCc2coc3ccccc3c2=O)cc1
InChIKey: UUDNZSPMAOCVBO-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 = 568 nM (pChEMBL 6.25)
Descriptors: MW 265.31, ALogP 3.71, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): COc1c(F)cc(F)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: VUFIITZXANUSIC-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.46, ALogP 5.42, HBA 5, HBD 1, PSA 74.59, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIKey: UJEQKTJHPTXLRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.51, ALogP 4.49, HBA 6, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): CCCOc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: SPUJGGIQVHNXJX-VBWKHAAMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.46, ALogP 0.25, HBA 12, HBD 5, PSA 173.16, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NCCCC(C)C)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: WNKMMVGYTASSLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.02, ALogP 6.8, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): Br.CNc1ccn2cc(-c3cc(Cl)c(OC)cc3OC)nc2c1
InChIKey: MBMVVFDSMODKDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 317.78, ALogP 3.71, HBA 5, HBD 1, PSA 47.79, QED 0.8
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2ncccc2c1
InChIKey: NKAPSMQWOKQTTP-WWYURXIDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 4177 nM (pChEMBL 5.380000114440918)
Descriptors: MW 528.74, ALogP 7.99, HBA 5, HBD 0, PSA 60.78, QED 0.22
Compound (SMILES): Cc1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(C)o1
InChIKey: JBGYEECBDKGFJT-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 452.46, ALogP 4.74, HBA 6, HBD 1, PSA 91.39, QED 0.6
Compound (SMILES): COc1ccc(-c2cnc3sc(NCCc4ccncc4)nn23)cn1
InChIKey: NTYHBOJZFBXABN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 352.42, ALogP 2.91, HBA 8, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NLJMPYOIKKDCPI-ZQWQDMLBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 863.04, ALogP 2.28, HBA 7, HBD 12, PSA 280.11, QED 0.02
Compound (SMILES): Nc1nnn(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1
InChIKey: HVAVRGPBXMBFRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.88, ALogP 0.79, HBA 10, HBD 3, PSA 161.26, QED 0.45
Compound (SMILES): Cc1cc(C2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2ccccc2Cl)ccc1Br
InChIKey: FFKPRPJWNICEBD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.81, ALogP 5.33, HBA 5, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): NC(=S)c1cc(-c2ccc(O)cc2)ccn1
InChIKey: QHPWOHGIRZLEBK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.29, ALogP 2.09, HBA 3, HBD 2, PSA 59.14, QED 0.78
Compound (SMILES): NC(=S)c1ccc(-c2ccc(O)cc2)s1
InChIKey: HWJAHEVTTSJJQH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.33, ALogP 2.75, HBA 3, HBD 2, PSA 46.25, QED 0.79
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: LQCPQKMDKUNQLG-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.56, ALogP 2.59, HBA 6, HBD 2, PSA 129.66, QED 0.58
Compound (SMILES): COc1cc2c(=O)cc(-c3ccc(F)cc3)[nH]c2c2c(OC)cccc12
InChIKey: MHJTWQKANDHIIB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using 7-Ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 190.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.36, ALogP 4.5, HBA 3, HBD 1, PSA 51.32, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC2)ccc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIKey: YKEUPPOASIWEHM-BAMJFLLESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin preincubated for 15 mins followed by MeOSuc-Ala-Phe-Lys-AMC substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 658.82, ALogP 4.05, HBA 6, HBD 5, PSA 170.25, QED 0.17
Compound (SMILES): CC(=O)C1=C(C(Cl)(Cl)Cl)N[B-](c2ccccc2)(c2ccccc2)[O+]=C1N
InChIKey: VKECODDKRKQJNM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 10 mins followed by addition of nigericin
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 409.51
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3ccn(C4CCN(C(=O)C5CCCC5)CC4)c3c2)c1
InChIKey: QANQRVFTDKUQNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 4897.5 nM (pChEMBL 5.309999942779541)
Descriptors: MW 440.55, ALogP 5.12, HBA 4, HBD 1, PSA 78.13, QED 0.61
Compound (SMILES): CC(=O)OCC(COC(C)=O)COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: KLTFQODFQIQKEJ-GOSISDBHSA-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 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 621.11, ALogP 3.69, HBA 10, HBD 1, PSA 147.07, QED 0.24
Compound (SMILES): O=C(OC1C[N+]2(CCCc3ccc(Br)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ZQEYACYDEGWAAF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 535.5, ALogP 5.47, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccc(Cl)cc4)CC3)cc2oc1=O.Cl
InChIKey: AYEMVPPLNGOADG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.93, ALogP 5.35, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CC[C@@H](CF)C3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MIFNIZSFFCPEFE-QUZMYUOTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 503.57, ALogP 5.6, HBA 6, HBD 2, PSA 71.39, QED 0.46
Compound (SMILES): CC(C)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: YAFZKNDUZDZTNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 294.36, ALogP 2.92, HBA 4, HBD 2, PSA 72.42, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)o1
InChIKey: PIOUJGFNLUFONS-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 643.64, ALogP 3.93, HBA 10, HBD 1, PSA 115.94, QED 0.22
Compound (SMILES): COc1cc2c(cc1OCC(O)CN1CCN(c3ccccc3OC)CC1)COC(C)C2=O
InChIKey: OJCXGWWREDEZIB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha-1D adrenergic receptor in SPF rat vas thoracic aorta assessed as inhibition of noradrenaline-induced contractions
Measurement: Kd = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.54, ALogP 2.37, HBA 8, HBD 1, PSA 80.7, QED 0.65
Compound (SMILES): COc1cc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)ccc1C=O
InChIKey: OUWDDENIOIMPMT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 3741 nM (pChEMBL 5.429999828338623)
Descriptors: MW 447.49, ALogP 3.84, HBA 6, HBD 2, PSA 96.97, QED 0.48
Compound (SMILES): CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: HPFVNEQNBBTCHX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 473.98, ALogP 4.09, HBA 6, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: FKMFOIRTSMQWMV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 487.47, ALogP 4.11, HBA 7, HBD 2, PSA 116.23, QED 0.45
Compound (SMILES): C#CCN(C)CCc1cn(CCc2ccccc2)nn1
InChIKey: NYZAURMOAIGOLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 268.36, ALogP 1.63, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(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](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: ZEDZCXTVOCATMH-LHQNYINFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1695.99
Compound (SMILES): C#CCN1CCC(CCc2cccc(C(F)(F)F)c2)CC1
InChIKey: JCBDGKMIXGDXFQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 501.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.35, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C1NC(Cc2ccc(OCc3ccccc3)cc2)=NC2C1N=CN2CCc1ccccc1
InChIKey: IKJUANOJKUORDY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.53, ALogP 3.62, HBA 5, HBD 1, PSA 66.29, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCOCC2)cc1
InChIKey: PREWFJMEHFDXJU-MRXNPFEDSA-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 515.56, ALogP 3.12, HBA 7, HBD 2, PSA 127.59, QED 0.49
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(N=[N+]=[N-])cc1
InChIKey: KEXXCOSVBSDBQV-NSHDSACASA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.79, ALogP 4.64, HBA 3, HBD 0, PSA 89.38, QED 0.35
Compound (SMILES): COc1ccc(N(Cc2cccc(F)c2)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: MKJUKNYEJIRNNS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 442.56, ALogP 4.32, HBA 5, HBD 1, PSA 51.55, QED 0.39
Compound (SMILES): Cc1c(CCC(N)=O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: OLXWXPWDXHQYFT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.02, ALogP 6.04, HBA 3, HBD 2, PSA 85.08, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](c3ccc(Cl)cc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: YLUUUPAPTUWLKV-QOBKHWAHSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 712.27, ALogP 5.9, HBA 6, HBD 4, PSA 142.16, QED 0.16
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4cnccn4)CC3)cc1)C2=O
InChIKey: ILNOBOZHDONPIV-ZHZULCJRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.47, ALogP 2.15, HBA 7, HBD 1, PSA 118.72, QED 0.6
Compound (SMILES): CCCCCn1c(=O)sc2cc(/C(=N\O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: VTQGNKUZJLDWLY-DARPEHSRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.57, ALogP 5.65, HBA 5, HBD 1, PSA 54.59, QED 0.3
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3ccccc3Cl)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: VUQGDMRYGUCTGN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.82, ALogP 2.95, HBA 7, HBD 2, PSA 122.99, QED 0.49
Compound (SMILES): CC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIKey: YKUKOLHIYNRSAF-LJQANCHMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.47, ALogP 3.79, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccn2)o1
InChIKey: SRAFAWRKGMDOBG-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.48, ALogP 2.2, HBA 7, HBD 3, PSA 134, QED 0.15
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNCCc3cccnc3)c2-c2nc3ccccc3s2)C1
InChIKey: CIUQOMFPHKCJQU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 505.71, ALogP 5.35, HBA 7, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCOC(=O)C(C)(C)C)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: FYARKDCRTRTNNY-DGVXSHAUSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.69, ALogP 6.47, HBA 5, HBD 1, PSA 53.01, QED 0.21
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: AKTOHFPTHCOKBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 56360 nM (pChEMBL 4.25)
Descriptors: MW 342.44, ALogP 5.52, HBA 3, HBD 0, PSA 29.27, QED 0.46
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3ccccc3C)cn(C)c(=O)c2[nH]1
InChIKey: OANIEISAWKUQBJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.59, ALogP 4.05, HBA 5, HBD 2, PSA 101.03, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: JNCGGIDYKCRJHP-LBAFMWSWSA-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 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1719.03
Compound (SMILES): Cl.O=C(O)CNc1cccc(CN(CCCCCc2ccccc2)S(=O)(=O)c2cccnc2)n1
InChIKey: QQJZPADQYZVVOQ-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 468.58, ALogP 3.58, HBA 6, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCCC(=O)C3)c[nH]c12
InChIKey: JVABDXNVXAMIRS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.4, ALogP 4.16, HBA 2, HBD 2, PSA 75.95, QED 0.76
Compound (SMILES): CC(C)Oc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: AGCMTUNUCHFYSQ-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.71, ALogP 4.55, HBA 7, HBD 2, PSA 90.04, QED 0.54
Compound (SMILES): CSc1nnc(CCCO)n1-c1cccc(C)c1
InChIKey: IUKXSNIEBURCQU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 263.37, ALogP 2.22, HBA 5, HBD 1, PSA 50.94, QED 0.84
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)o2)C1
InChIKey: BOHACMSHNXUOIQ-RZXYBMOSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.37, ALogP 3.34, HBA 5, HBD 3, PSA 86.86, QED 0.38
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: UIQYRRRJGRKPAM-IEBWSBKVSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.5, ALogP 3.79, HBA 6, HBD 3, PSA 114.45, QED 0.49
Compound (SMILES): COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1
InChIKey: FEYNFHSRETUBEM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 387.39, ALogP 3.78, HBA 4, HBD 1, PSA 71, QED 0.79