lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCCc3ccccc32)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: QOIQAOFRDDOJPH-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 490.97, ALogP 6.1, HBA 4, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): CCc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIKey: TUEZCDRQKVOWHT-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.43, ALogP 4.1, HBA 5, HBD 2, PSA 97.11, QED 0.57
Compound (SMILES): Brc1cccc2c1nnn2Cc1ccccc1
InChIKey: RCMHEVMEZBTEFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.15, ALogP 3.24, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CCCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: VKALMUKKLOGDPG-JGKVKWKGSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP -0.13, HBA 6, HBD 3, PSA 74.08, QED 0.66
Compound (SMILES): CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1ccccc1C
InChIKey: KDHYCQVMOSOAAE-LLVKDONJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 341.44, ALogP 4.11, HBA 5, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: BLKAWGPYYKSSQT-PRZLMCICSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 1623.86
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12
InChIKey: CUQHAIGMIJJZRX-XBXARRHUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 372.39, ALogP 4.19, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): CN(C)c1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: LXCGDNMNRFEECL-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 457.58, ALogP 4.03, HBA 7, HBD 1, PSA 64.85, QED 0.33
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1cccnc1
InChIKey: LHHJEJUDOKJUHQ-CMDGGOBGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 354.41, ALogP 3.95, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3cc(Cl)ccc3nc21
InChIKey: UUCUQQSPAIGSDY-RGEXLXHISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 281.7, ALogP 3.49, HBA 4, HBD 1, PSA 58.37, QED 0.4
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1cccnc1OC
InChIKey: ORMQAZLPGGUAST-PKNBQFBNSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 2.54, HBA 5, HBD 0, PSA 65.49, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)C(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IQGGVIOSOCCZIS-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 432.51, ALogP 0.94, HBA 8, HBD 1, PSA 122.43, QED 0.65
Compound (SMILES): COC(=O)[C@H](CSCc1ccc(F)cc1)NC(=O)c1ccc(O)cc1
InChIKey: AAKJJFDFXSVNBM-INIZCTEOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 363.41, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: OUPXLHWAWQDKNC-CQSZACIVSA-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 = 5585 nM (pChEMBL 5.25)
Descriptors: MW 525.45, ALogP 5.01, HBA 6, HBD 1, PSA 94.47, QED 0.46
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: JTTBYCVBUXQDTE-FYNQYJCTSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1665.93
Compound (SMILES): S=C1Sc2cccc(I)c2C2=NCCN12
InChIKey: SOAMZCWXCKKAIA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.22, ALogP 2.74, HBA 3, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): NCC(Nc1n[nH]c2ccc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: BDCDUHPSZYIFAC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 362.86, ALogP 5, HBA 3, HBD 3, PSA 66.73, QED 0.47
Compound (SMILES): Cn1cncc1CNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: AEJRYKVJBWDOIK-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 453.6, ALogP 2.92, HBA 9, HBD 3, PSA 96.76, QED 0.37
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc5[nH]ncc45)ccc3s1)CCNC2
InChIKey: LONGCLHJYPAYLW-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 532.7, ALogP 4.78, HBA 8, HBD 4, PSA 103.96, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: WYSJCGIUKNFVEC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 317.43, ALogP 1.33, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OCC(CO)CO)c(C)c2)cc1C
InChIKey: JUEOQFVJRIRRSF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in HOS cells co-expressing human RXR by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 472.67, ALogP 5.32, HBA 5, HBD 3, PSA 79.15, QED 0.35
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CNc3ncc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIKey: NCOIJALGOSHQII-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.57, ALogP 1.91, HBA 14, HBD 6, PSA 235.67, QED 0.12
Compound (SMILES): CN[C@@H]1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1
InChIKey: IEIOWRUNQAFZKJ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 445.54, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)noc1C
InChIKey: SVVALUIHWTUZCG-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 785.76, ALogP 2.68, HBA 13, HBD 6, PSA 294.21, QED 0.03
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(Br)cc1
InChIKey: NXGNYUAKJXPXAF-RNVIBTMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.35, ALogP 3.78, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: NLWFTNQISOBUDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.43, ALogP 4.47, HBA 4, HBD 3, PSA 70.42, QED 0.42
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(CCCCCCN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)c3)cc1C(c1ccc(Cl)cc1)=NC21CC1
InChIKey: CYZNLZCEQIHJMZ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of (-)-thalidomide-alexa fluor/pomalidomide-fluorescein conjugated probe from DDBI fused CRBN (unknown origin) measured after 60 mins by fluorescence polarization assay
Measurement: Kd <= 10000 nM (pChEMBL 5)
Descriptors: MW 771.37, ALogP 6.53, HBA 11, HBD 2, PSA 125.57, QED 0.11
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](CO)OCCP(=O)(O)O)c(=O)[nH]1
InChIKey: CRTHRZMQPBKEQP-LURJTMIESA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human N-terminal His6-tagged HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.24, ALogP -1.74, HBA 8, HBD 5, PSA 176.58, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: OAYYCGPQXYNGPO-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 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): O=C(Cn1cncn1)c1ccc2c(c1)CCCC2
InChIKey: PENXRHQKAUXSCS-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 241.29, ALogP 2.04, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: XENLAROFFQMWEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 504.66, ALogP 4.12, HBA 7, HBD 1, PSA 77.59, QED 0.44
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
InChIKey: UAFYSVAOAUUNBN-PXYINDEMSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 422.32, ALogP 1.71, HBA 6, HBD 3, PSA 94.2, QED 0.64
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3ccc(=O)n(CC(=O)O)c3)ccc2n1
InChIKey: XFLFXGAIZOPOLD-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.46, ALogP 5.04, HBA 6, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NS(C)(=O)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: PNRFTFMBWZTBEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.51, ALogP 3.02, HBA 6, HBD 3, PSA 129.64, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1
InChIKey: KQRQPMUPYDOTCA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774A.1 cells assessed as reduction in IL-1beta level preincubated for 2 hrs followed by LPS-stimulation and further incubated for 5.5 hrs and subsequently ATP addition and measured after 30 mins by ELISA method
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 384.84, ALogP 1.99, HBA 5, HBD 3, PSA 104.73, QED 0.63
Compound (SMILES): Brc1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1
InChIKey: WHMZLYYHBAXRSE-RFBIWTDZSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 489.33, ALogP 5.32, HBA 6, HBD 0, PSA 54.21, QED 0.36
Compound (SMILES): CCC(=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(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: YQGXBSXHFMPWQM-KLCAMILTSA-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 697.01, ALogP 8.23, HBA 5, HBD 3, PSA 121.8, QED 0.12
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: RHQRCRUVWINNAJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 457.55, ALogP 3.38, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): O=C(c1cc[nH]n1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: GAEYWYAKLLSDJH-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 351.41, ALogP 2.22, HBA 4, HBD 1, PSA 81.66, QED 0.92
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PINSHMBDYVQSGK-DKQBRMHGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.07413 nM (pChEMBL 10.130000114440918)
Descriptors: MW 1851.15
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1
InChIKey: UFRHFFWBQGUJRF-DLDQNYCJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 716.78, ALogP 5.19, HBA 12, HBD 0, PSA 165.64, QED 0.21
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: HNGWBCPNEWJHHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.94, ALogP 2.35, HBA 5, HBD 2, PSA 123.4, QED 0.65
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1F
InChIKey: OWJUYRSMSWPLFZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 532.93, ALogP 6.25, HBA 6, HBD 2, PSA 99.24, QED 0.28
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: UWWQNKCREVHKKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by colorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.89, ALogP 4.8, HBA 8, HBD 1, PSA 98.73, QED 0.39
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: TVMPWGASZCIMMZ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.6, ALogP 4.5, HBA 6, HBD 1, PSA 61.72, QED 0.58
Compound (SMILES): O=C(/C=C/CN1CCOCC1)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: KJTKUJOICDZXHT-BWVNHPGYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 575.67, ALogP 5.53, HBA 8, HBD 3, PSA 112.75, QED 0.19
Compound (SMILES): O=C(c1cnn(-c2cc3ccsc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: ZITVFWODHVNZHB-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.39, ALogP 3.19, HBA 5, HBD 1, PSA 70.99, QED 0.72
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(O)CC3)cc2C1=O
InChIKey: DQCVKDVACNUZPA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in rat cerebral cortex homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 318.42, ALogP 1.54, HBA 4, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1
InChIKey: ZGHKVWBWHSTOBP-UHFFFAOYSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of His-tagged Omi/HtrA2 (134 to 458 residues) (unknown origin) expressed in TB1 Escherichia coli at 10 to 100 uM pre-incubated for 10 mins before un-labeled beta-casein substrate addition and measured after 30 mins by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 509.54, ALogP 5.91, HBA 6, HBD 0, PSA 96.9, QED 0.11
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: VIMJTXGSLFCMHW-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 416.44, ALogP 2.26, HBA 8, HBD 3, PSA 125.97, QED 0.56
Compound (SMILES): O=C(NCc1cc2ccccc2s1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: HDNMCBNHFIZFEO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 521.02, ALogP 6.65, HBA 5, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3ccccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: OIJRUNSYNMNOEK-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.99, ALogP 3.01, HBA 9, HBD 3, PSA 106.51, QED 0.48
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)c(C(=O)O)c1
InChIKey: AMQDLJRYQNOBOM-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.03, ALogP 6.83, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cc(C2(C(F)(F)F)CC2)ccc1O)c1cc(Br)ccc1O
InChIKey: UFMQRARCXUCJDI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.25, ALogP 4.26, HBA 4, HBD 3, PSA 86.63, QED 0.61
Compound (SMILES): C=CC(=O)N(CC(=O)O)c1nc(-c2ccccc2)cs1
InChIKey: UZKULNUBKWARRS-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 288.33, ALogP 2.41, HBA 4, HBD 1, PSA 70.5, QED 0.86
Compound (SMILES): O=C(C[C@@H]1CCCN1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: KZRBMBFMZVEGPG-LBPRGKRZSA-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 398.56, ALogP 3.75, HBA 6, HBD 3, PSA 66.05, QED 0.63
Compound (SMILES): CC(C)[C@@H](C[SeH])NC(=O)OC(C)(C)C
InChIKey: AGYRRKXWYRTCFS-MRVPVSSYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 266.24
Compound (SMILES): CNC(=O)c1cc(C2(C#N)CCCCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: CTKLAWJIXCJAIO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 508.39, ALogP 3.75, HBA 6, HBD 4, PSA 139.52, QED 0.45
Compound (SMILES): c1ccc(CC2CCCCN2c2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: QOKDUQAMXSDZIX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.5, ALogP 5.29, HBA 4, HBD 0, PSA 41.91, QED 0.48
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccccc3o2)n1
InChIKey: DBWCOZTYRSKMRJ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 38250 nM (pChEMBL 4.420000076293945)
Descriptors: MW 411.46, ALogP 3.08, HBA 7, HBD 2, PSA 92.94, QED 0.43
Compound (SMILES): Cl.Cl.N#Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIKey: DRIIGVYRRMCDIA-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 580.64, ALogP 5.9, HBA 6, HBD 3, PSA 95.41, QED 0.24
Compound (SMILES): CCCCCCCC(=O)n1c(Cl)cc(=O)[nH]c1=O
InChIKey: MSRZBPJEFYXBFY-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.73, ALogP 2.19, HBA 4, HBD 1, PSA 71.93, QED 0.64
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)N3CCCC34CC4)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: ALPPVKBASNNPRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 474.59, ALogP 3.6, HBA 5, HBD 2, PSA 105.39, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OZZSGLNQEWEJTN-QPLNMOKZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1025.22
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: ZPNQROXULGCMDO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 533.05, ALogP 6.6, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: DGSCTBCYMYLRRT-OIKPOIBNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 727.88, ALogP 1.69, HBA 11, HBD 4, PSA 223.75, QED 0.23
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)nn1
InChIKey: KKQWBVKXJPYRPU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GAC after 10 mins by glutamate oxidase coupled Amplex UltraRed dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 595.51, ALogP 3.64, HBA 9, HBD 2, PSA 132.51, QED 0.2
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(Cl)cc3Cl)cs1)C2
InChIKey: IMYGPKQJVIPQBL-JONLFGPRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.33, ALogP 5.14, HBA 5, HBD 1, PSA 40.52, QED 0.75
Compound (SMILES): OCC1(Nc2nc(-c3ccncc3)nc3cnccc23)CCCC1
InChIKey: SVGULJTZHBJDQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.38, ALogP 2.8, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nccnc2c1
InChIKey: BIDKWPXQWIKTMW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 436.52, ALogP 4.6, HBA 6, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: NWDCTXUFRKENTN-LJQANCHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.54, ALogP 4.03, HBA 7, HBD 1, PSA 76.31, QED 0.64
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc(Cc3ccccc3)cc2)c(NC(=O)c2sccc2Cl)c1
InChIKey: RULQKVYJQYATNC-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 490.97, ALogP 6.2, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12
InChIKey: YDJZBSZDFWQZCU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 3.5, HBA 5, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nc(N)nc(N(C)C)n5)CC4)cc3n2)cc1Cl
InChIKey: ZYMAHGLHHCXYDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 510, ALogP 2.83, HBA 11, HBD 1, PSA 110.17, QED 0.42
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCN)c2c1
InChIKey: IEQJYCPKOKHXNC-GOSISDBHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.54, ALogP 2.39, HBA 6, HBD 4, PSA 113.4, QED 0.33
Compound (SMILES): O=c1c(Nc2ccccc2)c(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)c1=O
InChIKey: UEILWJONWOUHOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 464.53, ALogP 4.43, HBA 7, HBD 3, PSA 103.01, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2cccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)c2)cc1
InChIKey: DAXYHRMMXOEEIK-FDAWAROLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 879.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 573.63, ALogP 3.7, HBA 10, HBD 1, PSA 151.9, QED 0.13
Compound (SMILES): C[C@H](O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1
InChIKey: UXKFZYJFJJRDRO-FMKFIRIRSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.58, ALogP 4.63, HBA 7, HBD 0, PSA 91.52, QED 0.61
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCCC3)cc2CN2CCc3ccccc3C21
InChIKey: ZJLQVNQXVJLIGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.64, ALogP 4.94, HBA 5, HBD 1, PSA 48.05, QED 0.56
Compound (SMILES): COC(=O)c1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1
InChIKey: NFFCLOJTCDIPQC-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 4.699999809265137)
Descriptors: MW 310.38, ALogP 3.26, HBA 3, HBD 2, PSA 68.11, QED 0.58
Compound (SMILES): CCN(CC)CCn1c(-c2ccc(OC)cc2)nc2cc(C(F)(F)F)ccc21
InChIKey: OJRZSSIJLFIOJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 5.07, HBA 4, HBD 0, PSA 30.29, QED 0.56
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1cnc(NCc2ccccc2)cn1
InChIKey: QPCVVEWSBUFRRL-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of human recombinant HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system using Fluor de Lys as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 337.36, ALogP 3.06, HBA 5, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cccc(F)c1
InChIKey: NPZDWIHCFGEWGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 322.3, ALogP 0.27, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: CWFPAGTYEVURHX-YOWOAZAYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 954.14, ALogP -1.29, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): C[C@H]1NCCc2c1sc(NC(=O)CCN[C@@H]1C[C@H]3CNC[C@H]3C1)c2-c1nc2cnccc2s1
InChIKey: PDPXCZXYUKMTFR-WCVJEAGWSA-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 482.68, ALogP 3.54, HBA 8, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(F)c1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIKey: JJBSVWGUVMRJFG-ZAKKQHHBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 459.47, ALogP 4.8, HBA 4, HBD 2, PSA 78.45, QED 0.52
Compound (SMILES): COc1ncccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIKey: FHIFCTGHOCBSEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.46, ALogP 3.13, HBA 8, HBD 1, PSA 102.94, QED 0.51
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: SVPJPHGWXMOMQB-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.11, ALogP 6.37, HBA 7, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: CDJMQOCUCVPNIU-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 513.41, ALogP 2.28, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)O)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12
InChIKey: IVOQOKYIPJPDKP-LQAIXYHKSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.58, ALogP 5.28, HBA 2, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1
InChIKey: UQLNFMWULDICJZ-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 447.53, ALogP 2.77, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN2CCN(S(C)(=O)=O)CC2)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: VXDRZNOYRUZJRY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 742.88, ALogP 1.19, HBA 14, HBD 0, PSA 159.43, QED 0.26
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1C[C@H](C2)[C@@H](O)C1
InChIKey: KCCBHMDLTMFMBQ-FOGDFJRCSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.42, ALogP 1.82, HBA 7, HBD 3, PSA 106.06, QED 0.65
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)C[C@H](C)N[C@@H]2C
InChIKey: RSZQCUMLEUZVGM-DLBZAZTESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26