lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)N(C)C)cc2)c2c1[nH]c(=O)c1c(C)cccc12
InChIKey: LZDGMNVPGTXYLD-MRXNPFEDSA-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 = 3013 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.5, ALogP 5.29, HBA 3, HBD 2, PSA 56.33, QED 0.47
Compound (SMILES): N#Cc1ccc(Nc2ncc(-c3ccccc3OC3CCCNC3)cn2)cn1
InChIKey: NZSNOZFYZHWWGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 6053.5 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.43, ALogP 3.28, HBA 7, HBD 2, PSA 95.75, QED 0.71
Compound (SMILES): C[C@@H]1COCCN1c1nc(C2CCOCC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: YXTNXHPNQNJMOX-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse MEF cells harboring TSC1 deletion mutant assessed as reduction in PS6 phosphorylation incuabted for 2 hrs alexa fluor 594 and Hoechst staining based fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 386.48, ALogP 2.6, HBA 8, HBD 1, PSA 89.05, QED 0.74
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: CIQZMHMOCHBPHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 414.55, ALogP 4.58, HBA 4, HBD 0, PSA 39.68, QED 0.51
Compound (SMILES): COc1ccc(Oc2ccc(C(c3ccccc3)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
InChIKey: VAWGSGPLXOQOIG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 479.54, ALogP 4.61, HBA 9, HBD 2, PSA 125.3, QED 0.34
Compound (SMILES): NCc1cc(OCc2cccc(C(=O)N3CCCC(O)(C(F)(F)F)C3)c2)ncn1.O=C(O)C(F)(F)F
InChIKey: RPOHWNRJBZIJGI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.4, ALogP 2.04, HBA 6, HBD 2, PSA 101.57, QED 0.78
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: PMQUGSPFUBGJCZ-WHRVXCTMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 498.59, ALogP 4.36, HBA 8, HBD 3, PSA 113.67, QED 0.33
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccn1)c1csc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: BMNAENMSXQWFKH-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 = 4464 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.5, ALogP 2.11, HBA 7, HBD 3, PSA 108.48, QED 0.37
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
InChIKey: SNGRKTKDGUTNQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 549.09, ALogP 5.95, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2CNC2Cc3ccccc3C2)cc1
InChIKey: BSDQRQNADFKQOS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.92, ALogP 4.97, HBA 4, HBD 1, PSA 29.33, QED 0.54
Compound (SMILES): O=C(c1ccc2nn[nH]c2c1)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIKey: IITLNHDQIZPZRV-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.39, ALogP 1.91, HBA 5, HBD 2, PSA 107.63, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2cccc(C(=O)NNS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: YPNUOSMEYDUYCX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 377.43, ALogP 2.85, HBA 4, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): CC(C)Oc1cnc2c(c1Cc1ccccc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: PPNWJEWIPMPJPH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 383.45, ALogP 1.86, HBA 7, HBD 1, PSA 86.35, QED 0.67
Compound (SMILES): Nc1cccc2c(Nc3cccc(C(=O)O)c3)cccc12
InChIKey: PQHOODFZEFNVML-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal His6-tagged human CDC25A (336 to 508 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 278.31, ALogP 3.86, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): CCCCCCSc1nc(O)cc(C(=O)O)n1
InChIKey: RAHAVRRFNALWSL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 256.33, ALogP 2.55, HBA 5, HBD 2, PSA 83.31, QED 0.44
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1758 nM (pChEMBL 5.75)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@]3(O)[C@H](C)C[C@@H](O)[C@@H]3/C(C=O)=C\C[C@@H]12
InChIKey: UBNPMTQHPOHFMQ-TUSYHOFKSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.58, ALogP 4.84, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CO[C@H](C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: MUXFIGHAJRPNFA-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.94, ALogP 2.59, HBA 6, HBD 2, PSA 83.3, QED 0.72
Compound (SMILES): NC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LRMGJAMJVSTVJL-KLXHEQSOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 471.56, ALogP 3.29, HBA 4, HBD 3, PSA 110.52, QED 0.37
Compound (SMILES): COc1ccc(N(Cc2cccc(OC)c2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: DAMZXOKWXKGWAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 533.67, ALogP 4.15, HBA 7, HBD 2, PSA 78.54, QED 0.27
Compound (SMILES): O=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: LSDUTBYQWKVMQR-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.85, ALogP 2.76, HBA 8, HBD 1, PSA 97, QED 0.48
Compound (SMILES): CCn1nc2c(c1N(C)c1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: NTOCFTGXWTVRPJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.56, ALogP 5.31, HBA 7, HBD 0, PSA 51.77, QED 0.43
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccnc(N)c3)c(O)cc2Br)C1=O
InChIKey: WRMBSUABYMTNHV-NSIKDUERSA-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 6.300000190734863)
Descriptors: MW 436.29, ALogP 3.38, HBA 7, HBD 2, PSA 105.75, QED 0.71
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc(O)c(O)c1
InChIKey: OOVFFOGLAXRIKL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.35, ALogP 3.16, HBA 5, HBD 5, PSA 118.89, QED 0.18
Compound (SMILES): O=C(CCn1cncn1)N1CCC(C2=NN=C(c3ccccc3Cl)C2)CC1
InChIKey: PUFOTTZYVOYMGH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 isoform2 (158 to end residues) expressed in Escherichia coli using methylated peptide as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 30 mins by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.87, ALogP 2.81, HBA 6, HBD 0, PSA 75.74, QED 0.79
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WKHDCYMLOOOAEB-KNFJHMHFSA-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 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2845.42
Compound (SMILES): C[C@@H](C(=O)[N-]S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.[Na+]
InChIKey: QICAUCDBOAKDNS-OGFXRTJISA-M
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 375.35, ALogP 1.09, HBA 6, HBD 1, PSA 106.61, QED 0.61
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1CCC2
InChIKey: UAOAMZZODATHPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 498.59, ALogP 5.23, HBA 8, HBD 1, PSA 117.21, QED 0.35
Compound (SMILES): CCCN(CCC/C=C\c1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
InChIKey: DCTJWNXQZKKVMP-ALCCZGGFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 401.58, ALogP 4.5, HBA 6, HBD 2, PSA 71.61, QED 0.61
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCF
InChIKey: KWEBGHXFYXVDDZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 332.4, ALogP 2.75, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccccc4)nn3c2)cc(C)c1O
InChIKey: GQKNWORYRRRTGW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.39, ALogP 4.46, HBA 5, HBD 2, PSA 62.45, QED 0.58
Compound (SMILES): Cc1ccc(CN2C(=O)N(c3ccc(Cl)cc3)C(=O)C2CCC(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: HPKLSEYSFCWTJT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 535, ALogP 4.2, HBA 5, HBD 3, PSA 119.05, QED 0.22
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CC(C)C)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIKey: FYGNOLZHAFTYEY-RNATXAOGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 821.13, ALogP 8.81, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: UPGHZDZEEVGELV-VDSCCQLCSA-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 = 31914 nM (pChEMBL 4.5)
Descriptors: MW 3084.7
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CCC(=O)NCCNS(=O)(=O)c3cccc4cnccc34)cc2)cn1
InChIKey: MRESPYYUDYGGFO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.61, ALogP 2.68, HBA 6, HBD 3, PSA 130.15, QED 0.28
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SYJAUPGJOITLGF-XERAGWKJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2787.39
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC2(CCC2)C1
InChIKey: DGXBFJCZWBOKKO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 300.18, ALogP 3.72, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: WQDZXAWSGIQGKR-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-terminally tagged human recombinant GCP2 (44 to 750 residues) extracellular domain expressed in Drosophila melanogaster S2 cells preincubated for 20 mins followed by [3H]-NAAG addition and measured after 20 mins by liquid scintillation counting assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 305.28, ALogP 0.53, HBA 5, HBD 4, PSA 150.23, QED 0.48
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccc(F)nc3)cc2n1
InChIKey: ZLJDDVKDWWNBCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.41, ALogP 4.31, HBA 5, HBD 1, PSA 78.1, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc2ncccc2c1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: FMHRYVOSEYAEHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human D2L receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.48, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccccc2)CC1
InChIKey: QAESTHCUZJPQGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 473.62, ALogP 4.13, HBA 5, HBD 2, PSA 60.08, QED 0.34
Compound (SMILES): CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4C(=O)c5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIKey: OUBLQCRJHJCFIK-CWXJUIEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 449.55, ALogP 3.6, HBA 5, HBD 3, PSA 99.62, QED 0.62
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)[nH]1
InChIKey: SMNFESRDGJONQB-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.54, ALogP 5.74, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2F)c2ccc(F)cc2)CC1
InChIKey: HZGOWCHMTFRONC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 509.6, ALogP 4.41, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): NCCc1c[nH]c2ccc(C(=O)O)cc12
InChIKey: CDWFDLYRKQOGNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from recombinant human 5-HT7 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 204.23, ALogP 1.37, HBA 2, HBD 3, PSA 79.11, QED 0.71
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ccncc23)CC1
InChIKey: FXJNLPJTQBWVJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): OCCOCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: MELBXLWGBVOQKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 311.35, ALogP 1.51, HBA 7, HBD 2, PSA 93.05, QED 0.64
Compound (SMILES): Cc1c[nH]c2ccnc(NC3CCCCC3)c12
InChIKey: WXUVPHBVZVFNIE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.33, ALogP 3.62, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): N#CN1C[C@@H](F)[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: WRBSFUBMHNGAHZ-IAGOWNOFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; 2 Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.34, ALogP 2.59, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cn3nc(C)nc3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: TYGOIWYVHIIGKQ-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GAL4-fused RORgammat LBD (247 to 497 residues) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity incubated for 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 489.62, ALogP 3.52, HBA 7, HBD 1, PSA 95.73, QED 0.59
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc(F)ccc3[nH]2)n1
InChIKey: KFQDYWAXSKCOJK-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.43, ALogP 2.53, HBA 6, HBD 3, PSA 108.73, QED 0.36
Compound (SMILES): Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3c(F)cccc32)cn1
InChIKey: OOBDDPHQVVAAMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.76, ALogP 4.47, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4cccc(Br)c4)CC3)nc2c1
InChIKey: UFEIFQHRSUQYMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.26, ALogP 3.13, HBA 5, HBD 1, PSA 75.6, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
InChIKey: XFUDPXQGWCYCCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild-type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 915.46, ALogP 6.23, HBA 13, HBD 2, PSA 175.84, QED 0.07
Compound (SMILES): c1cc2c(c(-c3nn4cnnc4s3)c1)OCCC2
InChIKey: APKAGHBVYCFQQD-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 258.31, ALogP 2.18, HBA 6, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): Cn1cc(-c2cc(C(=O)O)cc(S(=O)(=O)c3csc(CN)n3)c2)cn1.O=C(O)C(F)(F)F
InChIKey: BQSHODLDWKOUBF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.44, ALogP 1.53, HBA 8, HBD 2, PSA 128.17, QED 0.69
Compound (SMILES): COCCN(CCOC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: YQCGITGXXMOUON-MPQUPPDSSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 674.88, ALogP 4.65, HBA 8, HBD 3, PSA 112.6, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: OJGGMCHVXANKKT-NSWCPSKBSA-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 suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 3684.25
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ncccn2)CC1
InChIKey: JPMMRXYLLMWMCC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 402.93, ALogP 4.72, HBA 4, HBD 0, PSA 41.91, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1.Cl
InChIKey: IRFXAPCPJPYZGF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 468.58, ALogP 3.66, HBA 6, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): Nc1ccc(-c2ccc(CCC(=O)NCCNS(=O)(=O)c3cccc4cnccc34)cc2)cn1
InChIKey: HZBOLJUTBMTYPF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 475.57, ALogP 2.91, HBA 6, HBD 3, PSA 127.07, QED 0.32
Compound (SMILES): COc1ccc(Cl)cc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N(C)C)C3
InChIKey: ZCCYHYVRGKVMEH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 483.02, ALogP 2.53, HBA 7, HBD 0, PSA 84.74, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(SC2CCCCC2)cc1Cl
InChIKey: IHQUXGSVVLEKAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 439, ALogP 4.34, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cncc(C(F)(F)F)c3)cc21
InChIKey: XILJFHPHPOSVQM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 348.33, ALogP 3.21, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cn1c(/N=N/c2ccc(O)c3ncccc23)nc2ccccc21
InChIKey: OLWUIQOVWISLBT-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 303.32, ALogP 4.24, HBA 6, HBD 1, PSA 75.66, QED 0.56
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3cccc(CN4CCOCC4)c3)c3ncn(C4CCC(O)C4)c3n2)CC1
InChIKey: JPUOHHOICAJELS-QQDZVVFRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.66, ALogP 3.17, HBA 10, HBD 4, PSA 126.38, QED 0.38
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)cc1
InChIKey: JRUXUDTVKCKVFG-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.85, ALogP 2.45, HBA 5, HBD 2, PSA 98.65, QED 0.63
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3nn[nH]n3)c2)nc(C(F)(F)F)c1
InChIKey: ORAIDNSSSDJCMI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 393.33, ALogP 1.79, HBA 7, HBD 3, PSA 131.7, QED 0.58
Compound (SMILES): CC(O)C1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIKey: UHYKZYJARCEKRQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.94, ALogP 4.04, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): CCn1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cc1C
InChIKey: HTVWAMIPSYFMHN-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.5, ALogP 4.66, HBA 6, HBD 1, PSA 83.18, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LAXDNJDDCPGPAZ-LKKGPLLNSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1165.45
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)OC(=O)C1CCCCCCCC21
InChIKey: CVVVNTXXWLJAIX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 339.41, ALogP 2.63, HBA 5, HBD 1, PSA 95.69, QED 0.66
Compound (SMILES): NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O.O=C(O)C(F)(F)F
InChIKey: YCUNAYIXNWISRQ-DZOOLQPHSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 400.49, ALogP 3.69, HBA 7, HBD 2, PSA 105.22, QED 0.61
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: KECRSDVTEFZSDZ-YVHQHYEWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 624.79, ALogP 3.38, HBA 5, HBD 5, PSA 145.66, QED 0.22
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)CCCCCCCCCCCCCCC(=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: MGMYBXGRORQQPU-MESOVNGESA-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 = 0.498 nM (pChEMBL 9.300000190734863)
Descriptors: MW 3702.18
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc(C)ccc3Cl)CC2)cc1Cl
InChIKey: FMQKIVQNRWRLNA-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 394.3, ALogP 4.56, HBA 4, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: CIHXWBMSCJPIFY-AWEZNQCLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.37, ALogP 2, HBA 3, HBD 2, PSA 81.99, QED 0.84
Compound (SMILES): COc1ccc2c(c1)/C(=C/C(=O)NCc1ccc(C(=O)Nc3ccc(F)cc3N)cc1)NC2=O
InChIKey: YPSGIJIWXCMWLZ-UUYOSTAYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.47, ALogP 3.07, HBA 5, HBD 4, PSA 122.55, QED 0.33
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: FJYJGNZBZKNLBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.43, ALogP 2.4, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)C1CCN(c3cccc(Cl)c3)C1)c1cc-2ccn1
InChIKey: AHNVHAXRLWTSSD-IFMHAYTPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by incubated at 25 degreeC spectrophotometry
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 576.1, ALogP 6.02, HBA 6, HBD 3, PSA 112.66, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)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](Cc1ccccc1)C(=O)N2
InChIKey: KDPCUZZTJSYJLW-VMJGJZRHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1511.7
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1cccc2ccccc12
InChIKey: BYKWVLFCJPUXMN-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 318.33, ALogP 3.39, HBA 4, HBD 1, PSA 64.24, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: BJITVBXEZBGKCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 320.16, ALogP 1.19, HBA 5, HBD 1, PSA 95.05, QED 0.9
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1Cn1cc(CNCc2cn(Cc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: PHFZQGRUKYLCQX-KYJUHHDHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 621.79, ALogP 1.73, HBA 13, HBD 5, PSA 156.43, QED 0.1
Compound (SMILES): S=C1Sc2cccc(I)c2C2=NCCCN12
InChIKey: STEYNPOIAMHHEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.24, ALogP 3.13, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): COCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: LZXCPGFVZPKOBL-YIVYVHBTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.95, ALogP 2.37, HBA 7, HBD 3, PSA 88.38, QED 0.66
Compound (SMILES): Cc1nn(-c2ncnc3c2CNC3)c(C)c1-c1ccc(F)cc1
InChIKey: VVJISDCXPCMGDZ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 2.69, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1cc(Oc2ccc(CCCC(=O)N(C)C)cc2F)c2c(N)c(C(N)=O)sc2n1
InChIKey: VNYBWEASGXHCCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 430.51, ALogP 3.63, HBA 6, HBD 2, PSA 111.54, QED 0.59