lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](C)N(C)C1=O
InChIKey: GDIHHBXNNFCHHL-WPXBTSPOSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of N-terminal biotin-his-tagged MDMX (24 to 108 residues)(unknown origin) binding to p53 incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1242.91
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NOJJELRNFCQZQC-ZGUQAFIRSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 200 sec by sensor chip immobilization based surface plasmon resonance analysis
Measurement: Kd = 11870 nM (pChEMBL 4.929999828338623)
Descriptors: MW 832.06, ALogP 7.01, HBA 9, HBD 3, PSA 182.61, QED 0.17
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3cccnc3)ccc2=O)cc1
InChIKey: WHGKFPAAQHSOBY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 397.44, ALogP 3.19, HBA 6, HBD 2, PSA 102.9, QED 0.5
Compound (SMILES): CCCCCc1nc(-c2cccnc2)no1
InChIKey: UUTLJOCMWPAEAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 217.27, ALogP 2.86, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): Oc1cc(OCc2ccc(F)cc2)ccc1CNc1ccccc1
InChIKey: PJSROCSXWXZWPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)c(O)c2)cn1
InChIKey: SHRXBDYCOCVUNU-JYFHCDHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 557.67, ALogP 2.48, HBA 8, HBD 4, PSA 149.29, QED 0.23
Compound (SMILES): CC#CC(CC(=O)O)c1cccc(-c2ccccc2)c1
InChIKey: HJCJMEIDJKBTKJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.32, ALogP 3.94, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COC(=O)c1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1
InChIKey: YRNLCVPRIGWBAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.55, ALogP 2.4, HBA 11, HBD 1, PSA 128.96, QED 0.23
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)CC2CNC(=O)C2)c1
InChIKey: YNIDBYYYCQWYSP-VTRRSTFPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 565.03, ALogP 0.87, HBA 8, HBD 4, PSA 163.67, QED 0.24
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C34CCC(C(F)(F)F)(CC3)CC4)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: UHLUXVPCAKJTGJ-MXZAQFNOSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 642.77, ALogP 5.31, HBA 7, HBD 1, PSA 90.9, QED 0.42
Compound (SMILES): Cc1c(/C=C/n2nnnc2CNCCCCCO)cccc1-c1ccc2c(c1)OCCO2
InChIKey: KYWPJILLDLCEHM-ZRDIBKRKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.53, ALogP 3.3, HBA 8, HBD 2, PSA 94.32, QED 0.47
Compound (SMILES): COc1ccc(Cn2nc(C(=O)NCc3ccc(C(=O)O)cc3)c3ccccc32)cc1
InChIKey: KHJWUTADLXMSNB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.72, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)NC[C@H](N)C(=O)OC)c1
InChIKey: OQKHEXPFNSCIHH-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 548.6, ALogP 0.31, HBA 11, HBD 3, PSA 171.92, QED 0.25
Compound (SMILES): COc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: QRXCBLBMLWEDEN-JFIFQLOXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 473.62, ALogP 4.89, HBA 6, HBD 1, PSA 81.93, QED 0.64
Compound (SMILES): Cc1c(COc2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1F
InChIKey: IZTCXEUZHWDGCQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 496.58, ALogP 5.91, HBA 5, HBD 2, PSA 74.51, QED 0.25
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(-c1cccn(C)c1=O)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIKey: VBVLHBZTXWPEKI-RDPSFJRHSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 505.66, ALogP 3.73, HBA 7, HBD 2, PSA 92.39, QED 0.53
Compound (SMILES): CCN(CC)C(=O)CNC(=O)c1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: MYUKPHXRBHPSAR-KPKJPENVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 408.5, ALogP 3.5, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1O
InChIKey: FNDWXVHOZBTSTH-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 586.78, ALogP 4.1, HBA 7, HBD 3, PSA 116.17, QED 0.24
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccccc2)n1
InChIKey: FFZJQKHNKKPZAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 385.4, ALogP 4.67, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): Cl.Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(Cl)c2)cn1
InChIKey: KMYDUJAGGJIAQP-ICCPGPOKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 645.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.88, ALogP 4.03, HBA 4, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): [O-][S+](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: LEHQHFLLRYUONA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Tyr 6 peptide as substrate incubated for 90 mins in presence of ATP by FRET based Z-LYTE kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.38, ALogP 4.96, HBA 5, HBD 2, PSA 81.59, QED 0.32
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: PJLGUXRAIFOJGR-QGZVFWFLSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.86, ALogP 3.06, HBA 6, HBD 1, PSA 111.55, QED 0.65
Compound (SMILES): CC(=O)N1CCc2sccc2[C@@H]1c1cccc(C)n1
InChIKey: WEYDVTZLNWBWMY-OAHLLOKOSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 272.37, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc3cc(Cl)ccc3s1)cn2C/C=C\CP(=O)(O)O
InChIKey: ZZICBAZQGWIAIO-UPHRSURJSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of EDA-m7GTP-5-FAM binding to 10-His tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells incubated for 40 mins under shaking condition by competition fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.87, ALogP 2.24, HBA 6, HBD 4, PSA 138.11, QED 0.2
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCNC4)n3)cc2)COC1
InChIKey: QMEFVDWFYATDHD-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 14.26 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.47, ALogP 3.82, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(=O)O)cc2)nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1
InChIKey: WGOXPCOMKYFZGS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.79, ALogP 2.23, HBA 6, HBD 3, PSA 143.96, QED 0.47
Compound (SMILES): COc1cc(CC2C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OC
InChIKey: ZBBNUVDHUTWUNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.34, ALogP 6.02, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): O=C(c1ccccc1O)C1CCc2ccccc21
InChIKey: NQXDOWJJIFMGJR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 238.29, ALogP 3.3, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CC1(O)CCOc2cc(Cl)ccc21
InChIKey: BRVNEJNUXHKOGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 198.65, ALogP 2.33, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): Cc1cc2c(c(NC(=O)N[S+](=N)([O-])c3ccccc3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIKey: FWEYWOQWVFTEPN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 519.67, ALogP 5.16, HBA 6, HBD 3, PSA 113.4, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3c2CCN3)nc2c(S(C)(=O)=O)csc12
InChIKey: OFISANXCUZNZNH-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 430.56, ALogP 2.95, HBA 8, HBD 1, PSA 84.42, QED 0.68
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: OFDVMTIVOGMTRU-CZSAYBOZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 958.26, ALogP 6.24, HBA 11, HBD 5, PSA 206.27, QED 0.06
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4CCN4CC(O)C(O)C4C(O)CO)c3)ccc2[nH]1
InChIKey: HNZQFOCDERGWNU-BUTCXJIVSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 563.66, ALogP 0.91, HBA 10, HBD 6, PSA 163, QED 0.17
Compound (SMILES): CNCCCCCn1cncc1-c1ncc(-c2ccc3ccccc3c2)n1CCCC(C)(C)C
InChIKey: WZJOJFQJWHFYCY-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase (unknown origin) measured for 10 mins in presence of NADPH by microplate reader analysis
Measurement: IC50 = 40480 nM (pChEMBL 4.389999866485596)
Descriptors: MW 457.67, ALogP 6.78, HBA 5, HBD 1, PSA 47.67, QED 0.25
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)N(C)C)c3)cn(C)c2cn1
InChIKey: ZLPIVHFIHIBJHH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.45, ALogP 2.45, HBA 5, HBD 1, PSA 84.3, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4[nH]3)[nH]n2)cc1Cl
InChIKey: XFSUQZIPVINJOP-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 381.82, ALogP 4.18, HBA 4, HBD 3, PSA 95.69, QED 0.49
Compound (SMILES): CCc1cccnc1N(C(=O)c1ccc(-c2cnn3cccnc23)cc1)[C@@H]1CCCNC1
InChIKey: QXUVYPQBYUGXAY-OAQYLSRUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 426.52, ALogP 3.75, HBA 6, HBD 1, PSA 75.42, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(N2CCNCC2)cc1
InChIKey: WVFBBEFTMQCQBE-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by spectrophotometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.37, ALogP 3.13, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1cc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CCC4)cc3)n2)ccc1F
InChIKey: UYPHQISDLHEWLI-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.43, ALogP 2.7, HBA 6, HBD 1, PSA 97.56, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)CN(Cc1ccco1)Cc1c[nH]c2ccccc12
InChIKey: JJYZUCVLMBBYPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.46, ALogP 4.71, HBA 3, HBD 2, PSA 61.27, QED 0.49
Compound (SMILES): CCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C4CC4)s3)nn2)c1
InChIKey: OVUFUYGKCZKLIK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.65, ALogP 4.6, HBA 8, HBD 2, PSA 118.99, QED 0.31
Compound (SMILES): COc1cccc(CC2NC(=O)CNC2=O)c1I
InChIKey: OQNDWQQMRLTPHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.15, ALogP 0.46, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3c2CCN3)c(F)c1)c1c[nH]cc(-c2ccc(F)cc2)c1=O
InChIKey: DGMFNZXEGKFREH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.44, ALogP 4.73, HBA 5, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): O=c1[nH]ncc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5ccccc54)O[C@@H]3CO[P@@](=O)(S)O[C@@H]1[C@@H]2O
InChIKey: UGPZDWUCLMMWGA-OIFQAVGRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 674.55, ALogP 1.58, HBA 16, HBD 5, PSA 211.37, QED 0.15
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: ZAPDUWZDUFOOBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 515.62, ALogP 5.62, HBA 8, HBD 2, PSA 87.97, QED 0.28
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc3ccccc23)c(F)c1
InChIKey: VSXGTXFQUYFJCN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 294.32, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=C(O)C1=C[C@H](NS(=O)(=O)C(F)(F)F)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: VWVGPZJWQOSYBT-LRGKAINGSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.3, ALogP -2.08, HBA 8, HBD 6, PSA 182.49, QED 0.22
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1nccc2ccsc12)[C@@H]1CCCNC1
InChIKey: KFULSMZCWTWNHJ-LJQANCHMSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 455.55, ALogP 3.82, HBA 8, HBD 1, PSA 88.83, QED 0.44
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)Cc3ccccc3)c2n1
InChIKey: BNPCWVNMJCNXJD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.38, ALogP 2.87, HBA 4, HBD 2, PSA 96.36, QED 0.74
Compound (SMILES): COc1cccc(CCn2ccnc2C(=O)O)c1
InChIKey: FHFRNUVENFAXIH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.83, HBA 4, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): CC(=O)Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1
InChIKey: SOCCTZKFPVOBJS-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): CCN(CC)CCn1ccc2cc(Nc3nccc(-c4sc(C5CCN(S(=O)(=O)CC)CC5)nc4-c4ccc(F)cc4)n3)ccc21
InChIKey: YSBWYHABWKENRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 661.87, ALogP 6.98, HBA 9, HBD 1, PSA 96.25, QED 0.15
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: KZUQRBDBFQHGDF-NDKRRWIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 680.72, ALogP 4.91, HBA 6, HBD 2, PSA 79.36, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4cncc(Cl)c4)c3Cl)CC2=O)CCO1
InChIKey: ADUSWAORGLLWAE-ODIUBACGSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 447.37, ALogP 4.59, HBA 4, HBD 2, PSA 78.31, QED 0.72
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCCO5)C(=O)N3)cc2)CC1
InChIKey: PBDZKKHARXQKND-RGEXLXHISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.49, ALogP 2.15, HBA 7, HBD 2, PSA 78.43, QED 0.74
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1
InChIKey: INRNILCXHRZIOZ-NSHDSACASA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.39, ALogP 2.88, HBA 6, HBD 1, PSA 58.87, QED 0.91
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)C1COc2ccccc2C1
InChIKey: RADSFDBMECJNMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 300.38, ALogP 3.21, HBA 4, HBD 1, PSA 51.22, QED 0.95
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cc(-c5cccnc5)ncn4)C3)c2)CC1.Cl.Cl.Cl
InChIKey: DELHVXSOAFMWRP-MLQCRBJCSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.58, ALogP 2.18, HBA 8, HBD 1, PSA 107.45, QED 0.58
Compound (SMILES): O=C(Nc1cnc2n1CCCC2)c1cn2cc(Cl)cnc2n1
InChIKey: NZUULCDQIMFQPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 316.75, ALogP 2.17, HBA 6, HBD 1, PSA 77.11, QED 0.79
Compound (SMILES): Brc1ccc2c(c1)OC1(C=C2)CCNCC1
InChIKey: VRRPRNLUEAXHRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.17, ALogP 2.98, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3)N=C(Nc3nc(N)nc(N4CCOCC4)n3)O2)cc1
InChIKey: FYBDEBJIQGMGEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 443.51, ALogP 3.18, HBA 9, HBD 2, PSA 110.78, QED 0.63
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4cnn(C(C)C)c4)nc3c2)cnc2c1NCCO2
InChIKey: SWJAEVAMVHQVMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 416.49, ALogP 3.91, HBA 9, HBD 3, PSA 115.8, QED 0.43
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(N4CC[C@@H](Oc5c(C)nc6nc(C)nn6c5C)C4)cc3)nn2)CC1
InChIKey: OTGXLOMINXVRCP-AREMUKBSSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 541.66, ALogP 2.83, HBA 10, HBD 0, PSA 104.88, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCNCC2CCC2)[C@@H](O)[C@H]1O
InChIKey: FSMVOBUDPCUEOQ-CYNRFBAZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.38, ALogP 2.12, HBA 8, HBD 4, PSA 118.45, QED 0.35
Compound (SMILES): O=C(O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cc4ccccc4[nH]3)C(=O)N12
InChIKey: COEKDSCPTZOWRJ-RGZWJVDOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 Main protease by FRET assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 524.99, ALogP 2.44, HBA 5, HBD 4, PSA 131.6, QED 0.35
Compound (SMILES): O=C(CNCc1ccccc1)NCc1ccccc1
InChIKey: WHPBAOBBWAFHRE-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to recombinant GID4 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.33, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO
InChIKey: IXBXBEYAURKRBJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 610.7, ALogP 5.15, HBA 9, HBD 3, PSA 135.05, QED 0.3
Compound (SMILES): Cc1ccc(Nc2ccc(N3CCNCC3)nn2)cc1
InChIKey: YNLJUHXPRUKMKO-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 269.35, ALogP 1.94, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Br)cc5Cl)o4)[C@H]3SC2)s1
InChIKey: YHGANNMAJUUPJI-DYESRHJHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 32340 nM (pChEMBL 4.489999771118164)
Descriptors: MW 657.98, ALogP 4.58, HBA 10, HBD 2, PSA 134.86, QED 0.25
Compound (SMILES): Oc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)c(O)c1
InChIKey: PSIKSHICRSARNJ-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 313.38, ALogP 3.26, HBA 5, HBD 3, PSA 74.07, QED 0.65
Compound (SMILES): C#CCC[C@H](NCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1)C(=O)O
InChIKey: NQTLPHJVZZPOOF-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 638.12, ALogP 6.47, HBA 8, HBD 2, PSA 122.93, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: FNCNVIQPHOCAGW-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(N1CCOc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCC2
InChIKey: IGAOEWLHZMAHFW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 565.6, ALogP 5.58, HBA 7, HBD 0, PSA 74.41, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ANDURJQYVRTHEF-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 3367.85
Compound (SMILES): CCC(=O)N(CC(CC)N1CCC(c2ccccc2)CC1)c1ccc(C)cn1
InChIKey: UZRVEXMBAOWWND-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 453.4 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.55, ALogP 4.79, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2Cl)=C1C
InChIKey: FCFFSEFLVYPQAO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.35, ALogP 4.97, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): CCCNC(=O)c1ccc(COC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIKey: CHFGXGKVCCTOMV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 493.63, ALogP 4.04, HBA 7, HBD 2, PSA 96.45, QED 0.44
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-HOCLYGCPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)c(N)n2)CC1
InChIKey: JJSQHEPPWJMJSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 3.2, HBA 6, HBD 3, PSA 110.16, QED 0.47
Compound (SMILES): CC1=C[C@@H](O)[C@@H](O)[C@H](Cl)C1=O
InChIKey: HXDOKFXLNMPHFT-WYDQCIBASA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 176.6, ALogP -0.16, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): C=CC(C)(C)C(OCCCCO)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: IIMLTLSDKAEPHX-DFEHQXHXSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 226.46 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.49, ALogP 3.67, HBA 8, HBD 3, PSA 113.1, QED 0.23
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIKey: ZVMBOTDFKQXEDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from postmortem human brain membrane homogenate 5-HT2A receptor incubated for 120 mins by microbeta liquid scintillation counter analysis
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 425.55, ALogP 4.35, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(Cl)cc1
InChIKey: KKSNWIKHGILEOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: OFDVMTIVOGMTRU-OZYAUYAHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 958.26, ALogP 6.24, HBA 11, HBD 5, PSA 206.27, QED 0.06
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccc(O)cc2)n1
InChIKey: NJNPEHRISIVWFX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 474.52, ALogP 5.11, HBA 4, HBD 4, PSA 110.87, QED 0.25
Compound (SMILES): CC1CCC(NC(=O)N(C)c2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3n2)CC1
InChIKey: PRRQYSWAXOQNOS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.63, ALogP 4.75, HBA 6, HBD 1, PSA 83.48, QED 0.47
Compound (SMILES): CC(=O)NCCNCc1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: ZRAIFYKFRBGQMN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.5, ALogP 3.69, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(C#N)cn3)cc2)CC1
InChIKey: LYWPBXFLMXKPDN-HNNXBMFYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 3487 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.54, ALogP 2.43, HBA 7, HBD 2, PSA 111.01, QED 0.72
Compound (SMILES): Cc1ccc(C2=N[C@@H](CC(=O)Nc3ccc(/C=C/C(=O)NO)cc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: FSFIRPVUAKTSBJ-VLSFKVKESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 506.57, ALogP 4.32, HBA 7, HBD 3, PSA 121.5, QED 0.2
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1C1CC1c1ccccc1)Nc1nccs1
InChIKey: QWNSCUNCJAAJFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.52, ALogP 3.1, HBA 9, HBD 1, PSA 102.66, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)NC4CC4)ccc3n2CCC(C)C)cc1
InChIKey: UXONRLFDMNUIOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.54, ALogP 5.32, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1cccc(Cl)c1
InChIKey: VQSRULQBCHLBDH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 409.87, ALogP 4.14, HBA 4, HBD 2, PSA 76.24, QED 0.45
Compound (SMILES): CC[C@@H](c1cc(C)c2nc[nH]c2c1)c1n[nH]c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)n1
InChIKey: FAKFKFHBKRIBKM-HAWMADMCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC substrate by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 537.98, ALogP 5.02, HBA 6, HBD 3, PSA 128.89, QED 0.34
Compound (SMILES): CC(=O)Nc1c(Cl)c(Cl)cc2c1nc(NC(C)C)n2C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HMUKRMUWKZAHES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.41, ALogP 5.87, HBA 7, HBD 2, PSA 105.33, QED 0.32
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4occc4c3)c(=O)c2cc1OC
InChIKey: FWHQMVDJGPNZKC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.48, ALogP 4.38, HBA 6, HBD 0, PSA 73.91, QED 0.48