lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)c(C)c1
InChIKey: CPKVIBCAWHVXDH-IZZNHLLZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 542.68, ALogP 4.74, HBA 5, HBD 2, PSA 114.09, QED 0.39
Compound (SMILES): Nc1ccn(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1
InChIKey: XMCBJEOEABCZPN-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 488.91, ALogP 2, HBA 8, HBD 3, PSA 135.48, QED 0.48
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@+]([O-])CC(=O)O)cc3)n(C)c2c1
InChIKey: VBQXPKOVIPZVMB-JYCIKRDWSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.93, ALogP 3.82, HBA 4, HBD 2, PSA 94.39, QED 0.58
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RNCDJZGBJBIWFN-MOKQZDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 522.57, ALogP 5.31, HBA 3, HBD 2, PSA 75.27, QED 0.34
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIKey: VDEZYUOBIXKTHI-NVQXNPDNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 557.5, ALogP 3.27, HBA 6, HBD 1, PSA 96.77, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNC(=O)C23CC4(C)CC(C)(CC(N)(C4)C2)C3)ccc1O
InChIKey: JYGOHPPFXGEMSX-VQHVLOKHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1a/GluN2A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.63, ALogP 3.5, HBA 5, HBD 4, PSA 113.68, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(N4CCC(N5CCOCC5)CC4)cc3)n[nH]c2c1
InChIKey: OMCAPVOZCPLRRN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 639.72, ALogP 7.78, HBA 5, HBD 2, PSA 73.49, QED 0.2
Compound (SMILES): O=C(CCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: NZIUKZUOLPBEAO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 632.73, ALogP 4.26, HBA 13, HBD 2, PSA 183.61, QED 0.1
Compound (SMILES): Cc1ccc(C)c(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: NXYPCZCZGOBXRM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 4, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)[C@@H](N)c5ccccc5)cc4)c12)CCC3
InChIKey: ACNPXAMFBNISRJ-IBGZPJMESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 398.47, ALogP 3.13, HBA 6, HBD 3, PSA 111.85, QED 0.49
Compound (SMILES): Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C(N)=O)C2)c1Cl
InChIKey: HYNJFXWAJKDUIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulated IL-17 secretion after 48 hrs by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.7, ALogP 5.34, HBA 5, HBD 1, PSA 77.29, QED 0.53
Compound (SMILES): COc1c(C)c(OC)c(OC)c2c1C[C@H]1C(=O)N3[C@@H](Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]3/C=C/c3ccccc3)C(=O)N1[C@H]2/C=C/c1ccccc1
InChIKey: HFHYDEQIHIJWHG-FBIVQPQBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 730.86, ALogP 7.08, HBA 8, HBD 0, PSA 96, QED 0.17
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O
InChIKey: LPURGMYAUJJHET-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.94, ALogP 1.78, HBA 5, HBD 2, PSA 115.89, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: BDBGHPMFNSTXPR-QZQOTICOSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 382.44, ALogP 3.13, HBA 5, HBD 2, PSA 87.99, QED 0.51
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccnc(C(F)(F)F)c4)cn3)CC2)n1
InChIKey: QYFVIEPPQXOCDK-GXTWGEPZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.42, ALogP 3.86, HBA 8, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3C)c2cc1[C@H]1CC[C@H](C(=O)N(C)CCO)CC1
InChIKey: OLRAWTOSZGUDML-MISYRCLQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.66, ALogP 5.75, HBA 7, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(OCCCC(=O)Nc2ncc(C)s2)cc1
InChIKey: MNFAKTBMNRVPDA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 333.41, ALogP 3.21, HBA 5, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: DFHBMXNGFVEUCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.46, ALogP 4.33, HBA 4, HBD 3, PSA 99.77, QED 0.44
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)Nc3nc(C)cs3)c2C)n1
InChIKey: OBRLCWWBKOLFOZ-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 TR-FRET assay
Measurement: Kd = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.37, ALogP 1.59, HBA 7, HBD 2, PSA 105.56, QED 0.76
Compound (SMILES): COc1ccccc1-c1cccc(C(N)=S)c1
InChIKey: PSNRYHFEHZDOPX-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 243.33, ALogP 3, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): O=C(NCc1ccc(CN2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: UTOUOHONUGPBCF-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to C-terminal His6-tagged MLLT1 YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli Rosetta by isothermal titration calorimetry
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 412.56, ALogP 3.01, HBA 4, HBD 1, PSA 55.89, QED 0.82
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: UMOAAMQGRRCHPA-SSSWZJSRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.63, ALogP 6.64, HBA 2, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VRYUFUPLRHHCFT-JAWNFBBLSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.189 nM (pChEMBL 8.930000305175781)
Descriptors: MW 3674.13
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1coc2ccccc2c1=O
InChIKey: KPEIPIZMSVSWDB-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 283.26, ALogP 3.18, HBA 3, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1cc(C)c(=O)[nH]n1
InChIKey: KEFDCICXACECDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 555.68, ALogP 5.05, HBA 6, HBD 3, PSA 125.01, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccc(Cl)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WRGRFIZNURGOTN-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 437.89, ALogP 2.58, HBA 7, HBD 1, PSA 101.18, QED 0.5
Compound (SMILES): CCN1[C@@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@@H]1C
InChIKey: QDKJFSUDOMZIPK-QWRGUYRKSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.55, ALogP 4.71, HBA 6, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(Sc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: TXXAVMLDHQSZSZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 382.41, ALogP 6.47, HBA 3, HBD 0, PSA 25.78, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2c(c(=O)[nH]1)CC(C)(C)C2
InChIKey: JRFMVRXMGGVLAN-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.48, ALogP 1.55, HBA 6, HBD 1, PSA 87.12, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)CCCC1)C(C)C)C(C)C
InChIKey: QVLUEIDZEKSYBY-LHBUAVLKSA-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 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2400.77
Compound (SMILES): C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: IUEYLRQXSFNTHP-ZFWWWQNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 6213 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.42, ALogP 0.99, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2
InChIKey: ZDOKXDHBLSIFEJ-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 434.56, ALogP 3.37, HBA 7, HBD 3, PSA 75.28, QED 0.47
Compound (SMILES): O=C(NOCCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: PWJVGVUKOYIXGI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.2, ALogP 3.5, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5ccc(N)cc5)ccc34)cc2)CC1
InChIKey: PTFBNISVINLQSY-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 = 218.45 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.54, ALogP 4.4, HBA 5, HBD 2, PSA 74.07, QED 0.49
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3O)C2)ccc1C(=O)O
InChIKey: GAPILSQCAVPWHD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 4.52, HBA 4, HBD 2, PSA 82.77, QED 0.65
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)CCCN2CCCC2)CC1)c1cc(C2CC2)on1
InChIKey: VZXMBUKWSAMLKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.54, ALogP 1.56, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): COc1cc(/C=C2\Sc3ncc(F)cc3C2=O)c(Br)cc1O
InChIKey: HUITWRKJNYOTMP-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 382.21, ALogP 4.03, HBA 5, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: NOMMHCFIHLAUAZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc([C@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: UJQPKROQGZGGIP-OALUTQOASA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.64, ALogP 4.8, HBA 8, HBD 2, PSA 109.76, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO
InChIKey: MKDINMGNVYRRIB-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.189 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.57, ALogP 4.82, HBA 4, HBD 5, PSA 123.32, QED 0.11
Compound (SMILES): CCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: HQRCHVYJPWJCHL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.53, ALogP 2.39, HBA 5, HBD 2, PSA 104.97, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2
InChIKey: MGSFSBWPBXVAEQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 447.54, ALogP 3.89, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): O=C(O)C1CN(C(=O)CC2Cc3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: BTNSRJKPCAFXKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 628.55, ALogP 5.17, HBA 5, HBD 1, PSA 104.22, QED 0.35
Compound (SMILES): CCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: XZXWUTWMPLYWHJ-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 303.75, ALogP 1.81, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): CC(C)(C)CNC(=O)C[C@@H]1NC(=O)c2ccccc2OCCCCCCOC[C@@H](C(=O)NCc2ccccc2Cl)NC1=O
InChIKey: MEKAUDMUSNXQHA-UIOOFZCWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human hepatic cell derived 20s constitutive proteasome beta5 chymotrypsin-like activity using Suc-WLA-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 615.17, ALogP 3.76, HBA 6, HBD 4, PSA 134.86, QED 0.39
Compound (SMILES): Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(S(F)(F)F)cc4)C3)ncnc2[nH]1
InChIKey: NHOAAHMTRWOMBJ-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 625.77, ALogP 6.79, HBA 6, HBD 3, PSA 89.18, QED 0.2
Compound (SMILES): OCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1
InChIKey: YZBNVGLIRLAAIK-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) using PDH E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.5, ALogP 2.89, HBA 6, HBD 1, PSA 63.41, QED 0.85
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)C(C)(C)N3CCN(C)CC3)cccc12
InChIKey: BRCVVPBRMAONKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.6, ALogP 3.25, HBA 6, HBD 3, PSA 106.25, QED 0.51
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(N)ccc23)c1
InChIKey: RKLKQBCZFNRQNG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.42, ALogP 4.18, HBA 3, HBD 2, PSA 56.97, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4c4nc5ccccc5nc4c3c2)[nH]1)C(C)C
InChIKey: OIZHPHLGWNRNBM-YKKXUYLKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 5.99 nM (pChEMBL 8.220000267028809)
Descriptors: MW 865.01, ALogP 7.96, HBA 10, HBD 4, PSA 200.42, QED 0.08
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2F)c1F)[C@@H](CC)N(O)C=O
InChIKey: YQDBEFXMHHVBCZ-TZIWHRDSSA-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 505.56, ALogP 4.27, HBA 5, HBD 3, PSA 107.97, QED 0.12
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)c2ccccc2)c1C(=O)O
InChIKey: NLKWYKZMMNHALN-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 = 94700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 319.36, ALogP 4.02, HBA 3, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1
InChIKey: YGYHMALWSCPEGK-KRWDZBQOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.82, ALogP 2.34, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: WVKZNJMKOABADA-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.43, ALogP 0.77, HBA 8, HBD 4, PSA 147.47, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: ZFNWXHIIZLBTQT-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 559.41, ALogP 6.42, HBA 4, HBD 4, PSA 124.18, QED 0.18
Compound (SMILES): Cc1cc(O)n2cc(-c3ccc(Cl)cc3)nc2n1
InChIKey: XRNYZKQFXVLTPX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.7, ALogP 3.06, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): CCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIKey: KNJVKNXKMLRURB-DQEYMECFSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 445.52, ALogP 4.68, HBA 7, HBD 0, PSA 93.27, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: IYDYCRSCRZSJEV-QWKHHPMFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 838.87, ALogP 9.84, HBA 11, HBD 0, PSA 165.21, QED 0.09
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncc(N6CCOCC6)cn5)CC4)cc3n2)cc1Cl
InChIKey: HINFNJDTUOPWMH-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 536.04, ALogP 3.63, HBA 10, HBD 0, PSA 80.49, QED 0.37
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: GWBSSUZALYDTAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.35, ALogP 3.13, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Cn2cccn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: USBBZUANHQRLHJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.56, ALogP 5.82, HBA 6, HBD 1, PSA 80.87, QED 0.33
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCc2nc3c(F)cccc3[nH]2)n1
InChIKey: ZUEFDVYMBMABCZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.47, ALogP 2.95, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3cnn(C(C)C)c3)c2)ccc1C(N)=O
InChIKey: LFEOCNIHNYNYIJ-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.45, ALogP 4.08, HBA 5, HBD 1, PSA 83.03, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1cccc(F)c1
InChIKey: XKGDBADCUICCEX-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 421.32, ALogP 6.37, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@@H]5O)c4)cnn3c2)cn1
InChIKey: POKCBXROVPEFOC-SJORKVTESA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.49, ALogP 2.5, HBA 8, HBD 2, PSA 97.34, QED 0.54
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)C1(CC1)CNC2=O
InChIKey: MMVMPOHWJCYRRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.55, ALogP 2.61, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1
InChIKey: DMPCFHLMZNTFEB-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by HTRF assay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.51, ALogP 2.43, HBA 10, HBD 1, PSA 137.71, QED 0.45
Compound (SMILES): Oc1ccccc1-c1nc2ccncc2s1
InChIKey: JEUPSKBVFFEVIX-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)cnc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: SYQKHVVTJCBJJX-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.46, ALogP 3.23, HBA 7, HBD 1, PSA 100.25, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCc1cc2cc(O)ccc2[nH]1
InChIKey: JBJYNQJTYLNRGI-RMKNXTFCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE 1 using Rh-EVNL-DAEFK-Quencher as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 306.37, ALogP 3.25, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)OC1.O=C(O)C(=O)O
InChIKey: KRDMUTPPUQEEPQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.52, ALogP 4.23, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccncc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GXZBUWAOKXHYDZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.51, ALogP 2.23, HBA 9, HBD 1, PSA 114.07, QED 0.44
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2F)n1
InChIKey: DKOQAGUAYVUJAX-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-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 448.47, ALogP 2.87, HBA 5, HBD 3, PSA 111.63, QED 0.15
Compound (SMILES): Cc1c(C(=O)O)c(=O)c(O)cn1-c1ccccc1
InChIKey: DEQNFFQWKSDXFR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 245.23, ALogP 1.55, HBA 4, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(=O)n3nc(Cc4ccccc4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: QMKWCJLZZKUDAM-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 482.97, ALogP 5.3, HBA 4, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): O=c1oc2ccc(Cl)cc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4cc(Cl)ccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: BTNQLEWIFJCYPT-PBGHOUHASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Competitive binding affinity to recombinant human galectin-1 after 5 mins in presence of fluorescent probe 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside by fluorescence polarization assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 743.57, ALogP 1.29, HBA 15, HBD 6, PSA 218.72, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(O)nc21
InChIKey: DYCTYFRLUMAQAW-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 675.4, ALogP -2.22, HBA 20, HBD 7, PSA 323.86, QED 0.11
Compound (SMILES): COc1c(C(N)=S)cccc1-c1ccc(O)cc1
InChIKey: RLGWUUBCHWDGGR-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 259.33, ALogP 2.7, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](N)CCS3(=O)=O)cc1
InChIKey: AQMYTLUCXNZIOT-SSBOKUKZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 629.8, ALogP 2.92, HBA 8, HBD 3, PSA 156.1, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CO)cc2)cc1
InChIKey: TYOHCIDUTNKHFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as PGH2 formation preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 2 mins by ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 331.36, ALogP 0.47, HBA 7, HBD 2, PSA 123.99, QED 0.72
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: WKYDWGAPOSGMLN-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.56, ALogP 3.31, HBA 10, HBD 5, PSA 162.74, QED 0.11
Compound (SMILES): C[C@H](c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1)N(C)C
InChIKey: YKFJBOIRINHSJC-GFCCVEGCSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 408.89, ALogP 5.04, HBA 4, HBD 3, PSA 76.56, QED 0.42
Compound (SMILES): NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccc(F)cc3)cc2)C1
InChIKey: YJMDZHQWARNWFJ-SFHVURJKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 489.52, ALogP 4.48, HBA 5, HBD 2, PSA 88.56, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(N2CCOCC2)c2nc[nH]c2n1
InChIKey: UQEBZUUBEQVSAK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Tyr705 residue in human MDA-MB-231 cells by sandwich-ELISA
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.37, ALogP 1.45, HBA 7, HBD 2, PSA 105.26, QED 0.73
Compound (SMILES): COc1cccc([C@H]2CN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)C[C@@H]2O)c1
InChIKey: DIPSAPHRWGFUQQ-GGAORHGYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.49, ALogP 3.4, HBA 5, HBD 2, PSA 92, QED 0.64
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ZSWUOKQZXOXZJL-INIZCTEOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 602.07, ALogP 4.71, HBA 9, HBD 1, PSA 117.34, QED 0.32
Compound (SMILES): c1coc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIKey: VFSCGHSYINAFFR-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 326.43, ALogP 3.53, HBA 6, HBD 0, PSA 47.09, QED 0.74
Compound (SMILES): CC1=C(c2ccc(N)nc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: FUJNTCYGEBHXHX-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 461.54, ALogP 4.71, HBA 6, HBD 2, PSA 80.84, QED 0.53
Compound (SMILES): COc1c(CN)cc(CN)cc1OCCCN1CCCC1
InChIKey: RKANOIFOWDBVSH-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Inhibition of FL-H3K4me3 binding to recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarization displacement assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 293.41, ALogP 1.48, HBA 5, HBD 2, PSA 73.74, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2
InChIKey: WJDAJJOELKALOE-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 633.57, ALogP 7.74, HBA 5, HBD 0, PSA 60.47, QED 0.22
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1cc2ccccc2o1
InChIKey: ONKMUSYUZMBVCV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.44, ALogP 4.76, HBA 4, HBD 1, PSA 60.06, QED 0.48
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccccc3)cc2)n1Cc1ccccc1
InChIKey: OHCBUVYCQOJYAZ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.62, ALogP 6.07, HBA 5, HBD 1, PSA 59.81, QED 0.31