lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)OCCNC4=O)n2)ccc1S(=O)(=O)NC1CC1
InChIKey: NIFOUBQQOJWBBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.54, ALogP 2.26, HBA 7, HBD 3, PSA 136.3, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccoc2)C2=C(CCCC2=O)N1
InChIKey: XJCVHKVENWVXJU-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 362.43, ALogP 4.19, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)CC(C)(C)O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: LMXASHIFDDUOHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (130 to 154 residues) recruitment incubated for 1 hr by FRET assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 584.54, ALogP 3.75, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): CC(=O)c1c(O)c2c(=O)oc3cc(C)ccc3c2oc1=O
InChIKey: MNBYEOSWJDBDRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 = 22350 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.24, ALogP 2.12, HBA 6, HBD 1, PSA 97.72, QED 0.42
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): COc1cc2oc(-c3ccc(NCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: CCGIYZLQUZJLKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 614.14, ALogP 7.87, HBA 8, HBD 2, PSA 94.85, QED 0.15
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OC(=O)c1ccc(F)cc1)C[C@H]3N(C)CC2.Cl
InChIKey: VCMDDWGXJRILRW-ZMBIFBSDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 403.45, ALogP 4.81, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)c(Cl)c2=O)cc1
InChIKey: SVMFTMPXDRVROF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 382.87, ALogP 1.91, HBA 6, HBD 1, PSA 98.29, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCO)c2c1
InChIKey: CRKKDGIUAHSKNM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 423.49, ALogP 1.96, HBA 6, HBD 3, PSA 118.44, QED 0.44
Compound (SMILES): CC(C)NS(=O)(=O)c1ccccc1C(=O)N1N=C(c2ccccc2)CC1=O
InChIKey: RAXNKYKXORWLNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.45, ALogP 2.15, HBA 5, HBD 1, PSA 95.91, QED 0.8
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCNCC3)cc2O1
InChIKey: CVBSKLHFJPFWIK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 392.46, ALogP 2.1, HBA 7, HBD 2, PSA 83.79, QED 0.71
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1
InChIKey: RFDMZDKRTPKABF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 15.59 nM (pChEMBL 7.809999942779541)
Descriptors: MW 611.79, ALogP 5.98, HBA 7, HBD 2, PSA 91.79, QED 0.19
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: SPXMDROPFGIADY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.45, ALogP 3.25, HBA 6, HBD 1, PSA 88.33, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)cc1N(C)C
InChIKey: UEFBBCOGJHNNJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 148.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 492.54, ALogP 3.69, HBA 9, HBD 3, PSA 126.94, QED 0.36
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3C3CC3)sc2n1
InChIKey: CNJLSROOTUUONM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 435.6, ALogP 3.45, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccc(F)cc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ABSOYZISXUTHPO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.51, ALogP 2.98, HBA 8, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: UOVBVCQDLKTXKX-FYFHZMENSA-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 1618.84
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCOC)c2cn[nH]c2c1
InChIKey: VDXJXBMLJAUGIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.44, ALogP 3.03, HBA 5, HBD 3, PSA 104.31, QED 0.57
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: WEKYZMZHCGOHMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 507.62, ALogP 2.41, HBA 9, HBD 2, PSA 108.5, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C3COC3)CC2)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
InChIKey: KMCUEAMBSQYCFS-FQEVSTJZSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK autophosphorylation in human CAL51 cells by radioimmuno-precipitation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 508.62, ALogP 3.57, HBA 9, HBD 2, PSA 97, QED 0.5
Compound (SMILES): CC(=O)NCc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: WUVRAMLGTYQHNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay
Measurement: IC50 = 9376 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.49, ALogP 2.82, HBA 5, HBD 2, PSA 101.3, QED 0.79
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: RXFWLOQWFKKATH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.51, ALogP 2.84, HBA 8, HBD 1, PSA 101.18, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHWFUGNOMLRBLF-FLJNZOMCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 852.09, ALogP 3.6, HBA 10, HBD 6, PSA 192.68, QED 0.09
Compound (SMILES): c1cncc(-c2cc(N3CCC(CN4CCOCC4)CC3)nc(-c3ccncc3)n2)c1
InChIKey: POHPRNJDTUSRTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(trifluoromethyl)-coumarin as substrate by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.53, ALogP 3.15, HBA 7, HBD 0, PSA 67.27, QED 0.63
Compound (SMILES): CN1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O
InChIKey: OCRXWSOQYLSWTR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 503.53, ALogP 2.68, HBA 8, HBD 0, PSA 79.1, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(Cc2ccc(F)cc2)n1C
InChIKey: AUIMANNGJNATPA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.48, ALogP 4.98, HBA 7, HBD 1, PSA 91.29, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn5c4CCCC5)n3)nc2)CC1
InChIKey: YJBGQSYONUDUCN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.49, ALogP 2.71, HBA 8, HBD 1, PSA 75, QED 0.71
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CNCCC(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: JBVFAFKPHVNVMK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.51, ALogP 4.11, HBA 8, HBD 3, PSA 134.51, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2ccc(N3CCNCC3)cc21
InChIKey: QNUZTODQUSLYJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.45, ALogP 1.85, HBA 4, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CCn1c(=O)n(-c2cc(-c3cc(Cl)ccc3F)ncc2C)c2ccncc21
InChIKey: LRUKFOLUASRQOW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element-driven beta lactamase reporter gene assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.83, ALogP 4.37, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: UEXJBCNCWYXLGC-AKCAUMLOSA-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 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 569.73, ALogP 1.43, HBA 6, HBD 4, PSA 150.7, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: JMXLWWFEIRMKHY-HGQBGHRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 584.72, ALogP 5.93, HBA 5, HBD 3, PSA 108.55, QED 0.22
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QRCIEBUVJRXUJF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 525.58, ALogP 0.67, HBA 11, HBD 1, PSA 151.45, QED 0.36
Compound (SMILES): O=C1Cc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2N1
InChIKey: ZWPPLIGPPCMGHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 308.16, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CC4CCC(C3)O4)n2)cn1
InChIKey: BJFXWZQVLJQYQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 437.43, ALogP 1.74, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KKHHQNOWMVNMKF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.43, ALogP 1.95, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: RYZBYQZMIOEJRN-MAUKXSAKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 451.89, ALogP 1.28, HBA 5, HBD 3, PSA 146.87, QED 0.6
Compound (SMILES): Cc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12
InChIKey: UKUKUXZDSNHMBO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using cAMP as substrate measured after 60 mins
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 323.38, ALogP 2.72, HBA 6, HBD 1, PSA 86.17, QED 0.61
Compound (SMILES): Clc1ccc(/C=N/c2nnc(-c3cccnc3)o2)cc1
InChIKey: BPLKICTZHXZIOZ-CAOOACKPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.71, ALogP 3.54, HBA 5, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NJDLKOOXINDASG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 496.46, ALogP 4.52, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3ccc(N(C)C)cc3)c2c1
InChIKey: VLCUTOHZMJSLBU-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.35, ALogP 2.55, HBA 6, HBD 0, PSA 64.68, QED 0.67
Compound (SMILES): NC(=O)CCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: FYDGODWYUZSZIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 391.9, ALogP 5.05, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CCc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JAGRUTRHAYBFKA-RDGDOILBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 9.18 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.59, ALogP 2.71, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NQJYOOPBTOWGFN-ZNMZDKNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HTLA cells assessed as induction of beta-arrestin recruitment after 18 hrs by Presto-tango assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1589.82
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(F)cc1
InChIKey: KRRJBYIMYRNALK-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 38.73 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.38, ALogP 2.28, HBA 6, HBD 1, PSA 114.13, QED 0.71
Compound (SMILES): Cc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: IOWCRAWFIHSKIQ-UQIIZPHYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-diprenorphine from rat delta-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.54, ALogP 4.09, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): Cc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DRQHRPOTAKQHEV-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 338.8, ALogP 3.93, HBA 4, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): OCCCc1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCO)c2c1
InChIKey: HQHIDVGABUKTNB-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 402.49, ALogP 3.24, HBA 5, HBD 3, PSA 78.51, QED 0.42
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cc(Br)cc(Br)c1
InChIKey: FRAIVWVTZDIGDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.13, ALogP 3.24, HBA 5, HBD 2, PSA 89.07, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: ZBGXLASWDISBNA-IPEXGAJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 773.89, ALogP 1.58, HBA 9, HBD 4, PSA 195.79, QED 0.3
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2nc(C)c(C)o2)c1
InChIKey: IZBBFMFPWOUHAV-LJQANCHMSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.51, ALogP 2.81, HBA 6, HBD 3, PSA 124.77, QED 0.16
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@H]5CNC[C@H]5C4)cc3)sc2n1
InChIKey: ZWRGHSZEUDUVPU-ROUUACIJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.6, ALogP 3.21, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3)c3ccccc23)C[C@@H]1O
InChIKey: OVTMDKYPGLBLQS-IECBHUPTSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 521.6, ALogP 2.48, HBA 9, HBD 3, PSA 149.43, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(C)C)C(C)(C)C)C(N)=O
InChIKey: GAFKRAGYLICSKD-LWTAHDAXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 2550.97
Compound (SMILES): C[C@H](Nc1ncc(C#N)c(N)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIKey: NEMZJLWUVYTNQK-QMMMGPOBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 340.77, ALogP 2.6, HBA 6, HBD 3, PSA 120.48, QED 0.67
Compound (SMILES): N#CCC(=O)N1CCC(Cn2nc(Br)c3c(N)ncnc32)CC1
InChIKey: RBUXTDYSFCVAGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1162.8 nM (pChEMBL 5.929999828338623)
Descriptors: MW 378.23, ALogP 1.32, HBA 7, HBD 1, PSA 113.72, QED 0.86
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)OCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OQDFOVAJWLYIQE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 514.6, ALogP 2.46, HBA 9, HBD 1, PSA 125.98, QED 0.32
Compound (SMILES): Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2C2CCCCC2)cc1
InChIKey: COCOWIOUVHRNJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.48, ALogP 4.72, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(N(C)C)c2)c1
InChIKey: YYLUJTFNSKYVDH-JOCHJYFZSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.57, ALogP 3.27, HBA 5, HBD 3, PSA 101.98, QED 0.14
Compound (SMILES): CC1c2noc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1
InChIKey: YZMKIGLDJXEFEW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonistic activity against NK3R (unknown origin) expressed in CHO cells assessed as inhibition of NKB-induced intracellular calcium flux under UV-light irradiation by Calcium 4 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.41, ALogP 4.79, HBA 4, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccncc3)cc12
InChIKey: HBYVDORXKRHBBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 348.45, ALogP 4.24, HBA 4, HBD 2, PSA 80.9, QED 0.67
Compound (SMILES): N#Cc1cccnc1N1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1
InChIKey: ZIKYYOZRFYCRPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.4, ALogP 0.99, HBA 7, HBD 2, PSA 113.83, QED 0.71
Compound (SMILES): COc1cc(Nc2ncnc3cc(-c4ccc(C)cc4)sc23)cc(OC)c1OC
InChIKey: IXKCNJIWRNIRNO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.5, ALogP 5.44, HBA 7, HBD 1, PSA 65.5, QED 0.46
Compound (SMILES): COC(=O)c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1C
InChIKey: UFXLADONDRICSL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.24, ALogP 0.44, HBA 7, HBD 1, PSA 94.28, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4Cl)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CJVBASNGOGMOJP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 504.94, ALogP 2.79, HBA 9, HBD 1, PSA 117.56, QED 0.4
Compound (SMILES): C[C@@H]1COC[C@@H](C)N1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: DNBPRGCUSJNFMA-VXGBXAGGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.44, ALogP 1.98, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4ncccn4)CC3)C2=O)cc1OC1CCCC1
InChIKey: PWLAIAZTOQLLDA-PYCFMQQDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 506.61, ALogP 2.91, HBA 8, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccccc2N)cc1
InChIKey: CLCUXEYGKOVHRK-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.54, ALogP 3.89, HBA 7, HBD 2, PSA 89.71, QED 0.45
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3NCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: XOZWEEAQPQTRLJ-YESPRMHPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 315.4, ALogP 2.35, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccc(F)cc1
InChIKey: HEMZNHBMLFFXHC-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 441.59, ALogP 5.85, HBA 3, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QNIDBHORVMQSDP-UFUSHNEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 1618.91
Compound (SMILES): CCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: ZWWSYSXCCVJTLJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.59, ALogP 4.33, HBA 4, HBD 2, PSA 81.75, QED 0.57
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@H]1CC(c2ccccc2)=NO1
InChIKey: QLLBBQCCNWNGTJ-CYBMUJFWSA-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 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 2.02, HBA 5, HBD 0, PSA 76.04, QED 0.86
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C)n1
InChIKey: RMVGLQZGBDDGDD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 1.77, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CC1(C#N)CCc2cc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)ccc21
InChIKey: PHEPOBHNYKDJCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 394.48, ALogP 4.01, HBA 4, HBD 2, PSA 91.8, QED 0.69
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: DVUHKFBZHDDROL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.43, ALogP 3.49, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccccc1C2=O
InChIKey: HUWWIHVYVDAXCT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 232.2, ALogP 1.43, HBA 5, HBD 0, PSA 90.43, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SCRXQLWDXUFVNC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.35, ALogP 1.39, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3nsnc3c2)n1
InChIKey: SGRUFRVQDUAMQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 4.56, HBA 7, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): FC(F)(F)Cc1cc2c(N3CCC(CN[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: HGLWHAHBSIAAJV-QUCCMNQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.54, ALogP 5.16, HBA 5, HBD 1, PSA 41.05, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: GWSRBMJZRDYLBB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.51, ALogP 4.25, HBA 6, HBD 0, PSA 61.14, QED 0.42
Compound (SMILES): CCOC(=O)c1ccccc1Nc1cccc2ccccc12
InChIKey: FOSLUGMLIBMTOA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of N-terminal His6-tagged human CDC25C (280 to 454 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.35, ALogP 4.76, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)OCCNC2=O
InChIKey: KVFRULARNFQPTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 451.51, ALogP 1.96, HBA 7, HBD 3, PSA 136.3, QED 0.54
Compound (SMILES): NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1
InChIKey: LMGXQBQAUALFTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)expressed in human BaF3 cells assessed as reduction in cell viability incubated for 48 hrs by celltiter glo luminescence cell viability assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 344.38, ALogP 2.5, HBA 6, HBD 2, PSA 98.2, QED 0.58
Compound (SMILES): Sc1nnc2c3c4c(sc3n3c(S)nnc3n12)CCCC4
InChIKey: VZXKORSAFKZHOE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Reversible inhibition of recombinant human Adk-short expressed in Escherichia coli BL21[DE3] assessed as [3H]AMP formation preincubated for 15 mins followed by [3H]adenosine addition measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 334.45, ALogP 2.44, HBA 9, HBD 2, PSA 60.38, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O
InChIKey: YUDOSHUOJAVSQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 1.48, HBA 5, HBD 3, PSA 104.99, QED 0.72
Compound (SMILES): COc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1OC
InChIKey: LXHDJDGOVRXFAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 396.49, ALogP 3.94, HBA 5, HBD 0, PSA 51.24, QED 0.74
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)OCc1ccccc1
InChIKey: MSTHTKTWGVWYNM-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.39, ALogP 2.32, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2F)c2ccc(Cl)cc2)CC1
InChIKey: CZLNGXCUCYKLOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.06, ALogP 4.92, HBA 5, HBD 2, PSA 60.08, QED 0.29
Compound (SMILES): Cc1cccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)c1
InChIKey: JRGLHUFNZUQJNB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 326.4, ALogP 4.36, HBA 4, HBD 0, PSA 43.6, QED 0.56