lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2c(o1)CCCC2
InChIKey: BCFWSQVNSHUZSU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 418.54, ALogP 3.69, HBA 6, HBD 1, PSA 61.61, QED 0.62
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccn4c3)nc3cnccn23)cc1
InChIKey: MOAYUZKJSYNFBO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 38310 nM (pChEMBL 4.420000076293945)
Descriptors: MW 356.39, ALogP 3.8, HBA 7, HBD 1, PSA 68.75, QED 0.53
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DCQIHMIPKMTNTF-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.5, ALogP -0.3, HBA 8, HBD 6, PSA 228.64, QED 0.21
Compound (SMILES): CC(C)(NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O
InChIKey: GJZXDTRIEQVOKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 412.48, ALogP 1.76, HBA 7, HBD 4, PSA 145.13, QED 0.49
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
InChIKey: MDGIEDNDSFMSLP-UHFFFAOYSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: FLIPR-TETRA assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccccc2-c2ccc(-c3ccccc3)cc2)C1
InChIKey: HUJFQLHFKOTVSD-GSTCZNPNSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expressed in COS7 cells assessed as reduction in [2H6]GABA uptake preincubated for 25 mins followed by [2H6]GABA addition and measured after 6 mins by LC-MS/MS analysis
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 399.49, ALogP 4.01, HBA 4, HBD 3, PSA 73.72, QED 0.43
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4c(F)c(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: DUFQDZCZLLVKQR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 431.47, ALogP 5.31, HBA 5, HBD 1, PSA 69.28, QED 0.4
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
InChIKey: QLBYDWATOPNXBG-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human full-length USP7 (1 to 1102 amino acids) expressed in Escherichia coli BL21(DE3) incubated 30 mins by Ubiquitin-AMC assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 574.73, ALogP 2.52, HBA 8, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CWUWUTZYVVHSIQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 555.61, ALogP 4.56, HBA 8, HBD 1, PSA 106.54, QED 0.32
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2F)no1
InChIKey: GQWNRFHXIIMDAV-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 497.55, ALogP 0.62, HBA 7, HBD 4, PSA 159.5, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Br)cc1
InChIKey: BJXDSGPRGYPHOQ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 624.95, ALogP 6.57, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CCCCC#Cc1cnc2c(N)nccn12
InChIKey: GZVNKWGOXOWPIT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 214.27, ALogP 1.85, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): O=C(c1cccnc1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: UHTCFJKEPZIKTE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.43, ALogP 2.89, HBA 4, HBD 0, PSA 65.87, QED 0.84
Compound (SMILES): CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIKey: QRPGECYSOSLRSM-QZRAMVPXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1753
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)Cc1cccc2ccccc12)[C@@H](C)O
InChIKey: PDPNWPHSOIBASY-DITQDLRRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1839.14
Compound (SMILES): C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIKey: GCEDEJOSHGSBCW-GTXQTCRKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 344.42, ALogP 3.71, HBA 5, HBD 1, PSA 78.67, QED 0.9
Compound (SMILES): CC(C)(C)Nc1c(-c2c(O)ccc3ccccc23)nc2ccccn12
InChIKey: QABLDFZIZKEHJZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 7451 nM (pChEMBL 5.130000114440918)
Descriptors: MW 331.42, ALogP 5.07, HBA 4, HBD 2, PSA 49.56, QED 0.54
Compound (SMILES): N#Cc1ccc(F)c(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: SXVBNJWPYGQMTB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.48, ALogP 5.74, HBA 3, HBD 0, PSA 53.33, QED 0.55
Compound (SMILES): Cl.Cl.NCc1ncc(S(=O)(=O)c2cc(C(=O)N3CCC(O)C3)cc(-c3ccccc3)c2)s1
InChIKey: BLMPXMQKPDXFET-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.55, ALogP 2.31, HBA 7, HBD 2, PSA 113.59, QED 0.63
Compound (SMILES): Oc1cc(-c2ncc(-c3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)o2)cc(Br)c1O
InChIKey: DKOQCNDFUMCZNS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 500.35, ALogP 7.64, HBA 5, HBD 2, PSA 75.72, QED 0.24
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2F)cc(OC)n1
InChIKey: PEJQWNBUKMHGGO-VAVYLYDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.5, ALogP 4.93, HBA 9, HBD 1, PSA 99.06, QED 0.25
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: FXWDTZVLLLDCHO-NYKUHLLHSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 582.47, ALogP 0.46, HBA 9, HBD 5, PSA 148.43, QED 0.21
Compound (SMILES): Cc1nc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc(C(F)(F)F)n1
InChIKey: OJRFNYRJVDBBQF-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.37, ALogP 3, HBA 6, HBD 3, PSA 107.03, QED 0.59
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)CS(=O)(=O)c4ccc([C@@H](C)NC(=O)c5cc6c(Cl)cc(C)cc6n5C)cc4)cc3)n(C)c2c1
InChIKey: VBQFHTXSSQUTPB-CLJLJLNGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 835.83, ALogP 7.39, HBA 9, HBD 2, PSA 153.41, QED 0.13
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: UHRZIVFNXTZUIQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.58, ALogP 4.88, HBA 6, HBD 4, PSA 126.21, QED 0.25
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C(C)C#N)nc34)CC2)CC1
InChIKey: MWDFHBYSILQEAB-FNNPTEEZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.63, ALogP 3.24, HBA 11, HBD 2, PSA 137.12, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccccc4P(C)(C)=O)c4cc[nH]c4n3)cc2)CC1
InChIKey: YXLCDNQZCGIEOE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.54, ALogP 4.44, HBA 7, HBD 3, PSA 89.18, QED 0.36
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)c(F)c4)c12)COC3
InChIKey: HKURMCOQWFJOGU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 403.42, ALogP 3.35, HBA 6, HBD 2, PSA 95.06, QED 0.54
Compound (SMILES): O=C(c1cnco1)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2)CC1
InChIKey: VVLNGWCYAMNGSA-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.39, ALogP 2.49, HBA 5, HBD 0, PSA 79.01, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCCN3)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: FTBDJUMBLJIPDN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.49, ALogP 1.84, HBA 7, HBD 2, PSA 95.91, QED 0.69
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3ccc(Br)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
InChIKey: HSGUNZLNFBGGEF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 534.44, ALogP 5.75, HBA 5, HBD 2, PSA 98.17, QED 0.22
Compound (SMILES): c1ccc(CN2CCC(NCCN3CCC(C(c4ccccc4)c4ccccc4)CC3)C2)cc1
InChIKey: XCDJABSYFGWXPU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK-Quencher as substrate measured after 60 mins by FRET based spectrofluorometric assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.67, ALogP 5.39, HBA 3, HBD 1, PSA 18.51, QED 0.47
Compound (SMILES): c1ccc(CN(Cc2ccc(-c3ccccc3CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1
InChIKey: RUGAHLBTPSZPSM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expressed in CHO cells in presence of ZnCl2 by NanoBRET assay relative to control
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 577.82, ALogP 4.71, HBA 7, HBD 3, PSA 68.35, QED 0.27
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3Cl)cn(C)c(=O)c2[nH]1
InChIKey: CVLVVVZJWFPMCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514, ALogP 4.52, HBA 6, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): c1cc(-c2cn3c(n2)CCCC3)ccc1OCCCN1CCCCC1
InChIKey: KWQVGDOOPFKUEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of H3R (unknown origin)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 339.48, ALogP 4.14, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UHBVCNQTKCFQQF-SMDDNHRTSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 402.44, ALogP -0.22, HBA 8, HBD 1, PSA 122.43, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: GMVIJCNJXXMNBV-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): NC(=O)c1sc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: PQAYCOHGNVZBLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 545.6, ALogP 4.52, HBA 7, HBD 3, PSA 126.65, QED 0.31
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2nncs2)C(C)C)cc1
InChIKey: WHLIBFAQIKCFPE-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3863 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.48, ALogP 2.75, HBA 6, HBD 1, PSA 84.42, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CSSCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)(C)C)C(C)C
InChIKey: SEZYPYLCGOWENJ-POVYZYAJSA-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 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2406.87
Compound (SMILES): COc1ccc(-c2c(CO)n(C)c3ccc(C(F)(F)F)cc23)cn1
InChIKey: UWWAEFUVFAFPQW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 3.76, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)Cc3cc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: JEWVYGHKXGJVNG-HDIJGQEISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0414 nM (pChEMBL 10.380000114440918)
Descriptors: MW 863.03, ALogP 6.44, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): O=C(Nc1nc2cc(-c3ccncc3)ccn2n1)c1cccc(Cl)c1
InChIKey: JXFVXIFWFGLJKR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.78, ALogP 3.7, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)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]([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: OWYULLNLAWBOSB-VFZHCUGZSA-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 2886.52
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: HNCMBXTYRFKAAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.47, ALogP 3.38, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)N(C)C(C)c3ccccc3)CC2)n1
InChIKey: FRFZTKDETHKTJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.5, ALogP 4.58, HBA 2, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccnc(N)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: JHEHEHMVVAHSTL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 416.92, ALogP 4.97, HBA 6, HBD 2, PSA 81.65, QED 0.49
Compound (SMILES): Cc1ncc(C#CCN(c2ccc3ncn(C)c(=O)c3c2)c2c(Cl)cccc2Cl)cn1
InChIKey: IFRBXECGVFNHIN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] adenosyl-L-methionine and nucleosome measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.33, ALogP 4.53, HBA 6, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): CC(C)COc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: DNKDWTGAWDZMHS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 338.37, ALogP 2.34, HBA 7, HBD 1, PSA 94.82, QED 0.74
Compound (SMILES): Cc1cccc2nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)c12
InChIKey: BSOOXAPZFFVKJE-JULDFFDYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.5, ALogP 4.92, HBA 5, HBD 3, PSA 103.79, QED 0.41
Compound (SMILES): CC(=O)N1CCn2c1nc(C)c2-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: IWADYAGRRVKERL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 3.42, HBA 6, HBD 0, PSA 77.2, QED 0.51
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNC(=O)Cc4c[nH]cn4)ccc23)c1
InChIKey: OHSAIJCQSBWIQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.6, ALogP 3.88, HBA 5, HBD 3, PSA 97.96, QED 0.35
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC4COC4)cc3)n(C)c2c1
InChIKey: PXBBZULQZPUARL-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 519.02, ALogP 3.59, HBA 7, HBD 1, PSA 103.7, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc([C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: UJQPKROQGZGGIP-KDURUIRLSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.64, ALogP 4.8, HBA 8, HBD 2, PSA 109.76, QED 0.36
Compound (SMILES): CC[Se]c1ccc(N/C(=N\O)c2nonc2NCCN2CCNS2(=O)=O)cc1Br
InChIKey: ZDSRFZMQJPOGHE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.3
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: NYLZOTKDMZVMEA-OGHNNQOOSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.96, ALogP 5.42, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCNC(=O)c2cccc(S(=O)(=O)F)c2)c1=O
InChIKey: PUHPFYRYUJGQOL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human A3 adenosine receptor expressed in CHO cell membranes measured after 2 hrs by scintillation spectrometric method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.57, ALogP 2.1, HBA 10, HBD 1, PSA 133.77, QED 0.24
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: IRPPCDMLSFBAHW-RIIVQTGYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 711.04, ALogP 8.77, HBA 5, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): COc1ccc2[nH]c(CN)cc(=O)c2c1
InChIKey: YZGHWMUPZUVDCE-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 204.23, ALogP 1, HBA 3, HBD 2, PSA 68.11, QED 0.77
Compound (SMILES): O=c1c2c(Cl)ccn2nc([C@@H]2C[C@H](F)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: YKETZZCLYKIFPU-WFASDCNBSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.87, ALogP 3.09, HBA 8, HBD 1, PSA 97, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DTTPUXHNKYFONW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.42, ALogP 0.21, HBA 7, HBD 1, PSA 108.6, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: OAIBHPDMYPWSFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 549.66, ALogP 7.96, HBA 4, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CC2(c3ccccc3)COCCO2)CC1
InChIKey: FUAVCRFBSAKQCJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(OC(F)F)cc3)C2)n1
InChIKey: FLPCRHLBKZSEBM-LBPRGKRZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 378.38, ALogP 2.52, HBA 6, HBD 3, PSA 91.41, QED 0.72
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cccn4)ncc3Cl)ccc21
InChIKey: RXLWKUXCLVOOHE-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.9, ALogP 2.87, HBA 9, HBD 2, PSA 102.79, QED 0.49
Compound (SMILES): O=C(C1CC1)N1CCSC(c2cccs2)CC1
InChIKey: AJJRJDKNJUQLFK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 580000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 267.42, ALogP 3.16, HBA 3, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: MMAJAMZQNABSJZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 25570 nM (pChEMBL 4.590000152587891)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): CC1=CC[C@@]2(C[C@H]1O)[C@@H](C(C)C)CC[C@H]2C(=O)O
InChIKey: ZIOMQRRFPWLXDN-QVHKTLOISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 252.35, ALogP 2.84, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CCOc1ccccc1-c1nn2cnnc2s1
InChIKey: OHKULYQAWFZRIU-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 246.29, ALogP 2.25, HBA 6, HBD 0, PSA 52.31, QED 0.71
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](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](CCCCN)NC1=O
InChIKey: CRAVEDSQGZTXKM-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 2858.51
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc5c4COB5O)c3)CC1)CO2
InChIKey: WWWRZGBLLWFAEK-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.34
Compound (SMILES): Cc1cccc2c1[nH]c1nc(N/N=C\c3c4ccccc4cc4ccccc34)nnc12
InChIKey: BDUKBHXDUOFMQX-WGARJPEWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 402.46, ALogP 5.57, HBA 5, HBD 2, PSA 78.85, QED 0.23
Compound (SMILES): Cc1cc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl
InChIKey: ZYUQQUVVYINEAI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.91, ALogP 5.67, HBA 5, HBD 1, PSA 81.42, QED 0.3
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: ISLVVWCDXMALMX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.35
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2OCc2ccc(Cl)cc2)C1
InChIKey: KMKPTVNXDGTHIQ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 360.88, ALogP 2.86, HBA 4, HBD 2, PSA 44.73, QED 0.8
Compound (SMILES): CC(C)c1c(-c2cnn(-c3ccccc3)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: VDGJHWTVKNMVKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 344.38, ALogP 2.87, HBA 6, HBD 1, PSA 91.77, QED 0.62
Compound (SMILES): O=C(CCNC1CC(O)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: MLAJDAXQFVALTR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.57, ALogP 2.51, HBA 8, HBD 4, PSA 99.17, QED 0.48
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccc2Cl)CC1
InChIKey: DRIPBCJLRPNQIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.99, ALogP 3.2, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)c4ccn(C)n4)c3c2)c(F)n1
InChIKey: BNPUWPZHENSNKH-ZDUSSCGKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1
InChIKey: DMZLEBPFOCGGNB-SFHVURJKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.49, ALogP 2.92, HBA 7, HBD 1, PSA 105.76, QED 0.52
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3cccc(F)c3c(=O)[nH]2)cc1
InChIKey: LANJYZWTSUUASB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 298.32, ALogP 2.96, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CCC(F)(F)CO2)CC1)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1
InChIKey: XIBNSMMYNOUPLR-VWLHBSKXSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.52, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCS(=O)(=O)CCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: VBEDJOQONZRJCX-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 336.27, ALogP -1.29, HBA 7, HBD 3, PSA 155.24, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: VURVNYUYOSKTNA-WQUISGRBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2636
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N(CC)CC)cc3)ncc2F)c1
InChIKey: QLSHMPBQDLIFTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 540.69, ALogP 5.97, HBA 8, HBD 3, PSA 91.41, QED 0.15
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3O)nc2N1C1CCCC1
InChIKey: JYYQJHRWOKIHGC-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 478.6, ALogP 4.1, HBA 7, HBD 3, PSA 110.69, QED 0.54
Compound (SMILES): NC(=S)c1cc(F)cc(-c2ccc(O)cc2)c1
InChIKey: GCZLRFMXORDNHK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.83, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): O=C(c1ccc(Br)cc1)[C@@H]1S[C@@]2(C(=O)Nc3cccc(Br)c32)[C@@H](c2ccccc2)C[C@@H]1O
InChIKey: NYWUJNYJLCTBIN-SGXOWSCVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 573.31, ALogP 5.89, HBA 4, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccnc4OC)cc3s1)CCNC2
InChIKey: GVPHXEKWDSJRQY-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 523.68, ALogP 4.31, HBA 9, HBD 3, PSA 97.4, QED 0.27
Compound (SMILES): COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(-c4ccco4)c3)C2=O)cc1
InChIKey: QZXYZEDIRMCFCW-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 389.41, ALogP 3.93, HBA 5, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): CN(C(=O)CNC(=O)c1ccnn1-c1ccccc1)C1CCS(=O)(=O)CC1
InChIKey: PJRAPQUKXSJQII-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.46, ALogP 0.64, HBA 6, HBD 1, PSA 101.37, QED 0.81
Compound (SMILES): CCC/C=C\C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UZMIOFYGNLYZAY-GDNBJRDFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 555.73, ALogP 5.99, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): CC(=O)N1CCOc2ccccc21
InChIKey: RQPSXXZUVYCRIR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 177.2, ALogP 1.43, HBA 2, HBD 0, PSA 29.54, QED 0.6