lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OCCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: WKIZAFVIMHRRPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal His-tagged EGFR (1 to 645 residues) expressed in HEK293 cells by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 666.19, ALogP 5.95, HBA 10, HBD 1, PSA 90.44, QED 0.15
Compound (SMILES): OC(CNc1ccc(-c2ccccc2)cc1)COc1cccc2[nH]c3ccccc3c12
InChIKey: KULGSXAPQGZJEO-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.5, ALogP 5.84, HBA 3, HBD 3, PSA 57.28, QED 0.32
Compound (SMILES): CSC(=S)N/N=C/c1ccc(Br)cn1
InChIKey: WJDSRZKWKAVFOG-VZUCSPMQSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.21, ALogP 2.42, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: HENRNMCHZQKIBC-AREMUKBSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 482.58, ALogP 4.76, HBA 3, HBD 4, PSA 95.25, QED 0.28
Compound (SMILES): Cc1cc(N2CCN(c3nc(Nc4ccc(F)cc4)nc(Nc4cccc(C(F)(F)F)c4)n3)CC2)n2ncnc2n1
InChIKey: SZGCDBYDVRQVBR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 565.54, ALogP 4.59, HBA 11, HBD 2, PSA 112.29, QED 0.28
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: ORWBANIGPSNUGH-IRPSRAIASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 535.66, ALogP 5.45, HBA 5, HBD 1, PSA 34.64, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: QTDLWGNOPTZCOC-RTPQYKONSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1464.86
Compound (SMILES): Cc1nnn2c1-c1ccc(Cn3cccn3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: BALJMSOPRQWRAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 390.88, ALogP 4.3, HBA 6, HBD 0, PSA 51.77, QED 0.52
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(O)cc2O)c1C(=O)c1cccc(Cl)c1
InChIKey: GFHFKBBSLGYYGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 432.86, ALogP 4.79, HBA 5, HBD 4, PSA 116.41, QED 0.34
Compound (SMILES): NCCNc1cc(N2CCOc3ccccc3C2)nc2ccccc12
InChIKey: MFDGFYNDFISMJK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.42, ALogP 3, HBA 5, HBD 2, PSA 63.41, QED 0.77
Compound (SMILES): CC(C)=CCC[C@H](C)[C@@H]1C=C[C@]2(C(=O)O)[C@@H](CC(C)=C[C@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1
InChIKey: OTBMTWUPWVANPM-LSYQCDMCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 468.68, ALogP 7.44, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc2ccccc12
InChIKey: BIKCNDWSGCWWET-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 243.34, ALogP 2.4, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): Clc1cccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)c1.[Br-]
InChIKey: FMXNZAIQUYVFML-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): CCN(CC)c1nc(C)nc2c1s/c(=N/N)n2-c1c(C)cc(C)cc1C
InChIKey: ZYAABOHJYBVDCO-FCDQGJHFSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRFR1 expressed in HEK293 cell membrane homogenates after 120 mins by gamma counting method
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.53, ALogP 3.34, HBA 7, HBD 1, PSA 72.33, QED 0.56
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cccc(N(C)C)c3)C[C@@]21C
InChIKey: MREOZLCREPXSCQ-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(F)cc2)cc(OC)c1
InChIKey: YGEVEJYPULLUPT-FDAWAROLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 529.57, ALogP 5.76, HBA 9, HBD 1, PSA 90.33, QED 0.27
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: UQWNFKMVDFTHBN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 393.26, ALogP 3.81, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=c1oc2ccccc2c(Nc2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(F)cc1
InChIKey: WQMGFGUTBRQORI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.53, ALogP 6.21, HBA 5, HBD 1, PSA 54.71, QED 0.33
Compound (SMILES): OC(Cn1ccnc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: ANRRAPSZJCDJQI-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.22, ALogP 4.05, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: TWKDQPWHYINVKJ-XMKGYDLGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.96, ALogP 2.86, HBA 8, HBD 4, PSA 133.75, QED 0.27
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)[C@@H]1CO1
InChIKey: FEOSGSOGAMPQLI-YUMQZZPRSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 170.21, ALogP 1.28, HBA 2, HBD 1, PSA 49.83, QED 0.65
Compound (SMILES): CN(CCCNC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1
InChIKey: BJMSSYYAXURYLB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 351.28, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)n2)c1
InChIKey: CUSYDQAXIWAAEA-ZDUSSCGKSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 363.44, ALogP 0.9, HBA 7, HBD 3, PSA 141.06, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(S(=O)(=O)F)c3)c3ccccc3n2)cc1OC
InChIKey: TVLUSQOSWMGZFO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 439.47, ALogP 4.72, HBA 7, HBD 1, PSA 90.41, QED 0.43
Compound (SMILES): CCn1c(C(=O)N2CCN(C)CC2)cc2cc(N/C(=C3\C(=O)Nc4cc(C(=O)OC)ccc43)c3ccccc3)ccc21
InChIKey: CEZCABCIQPGXGL-FLWNBWAVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 563.66, ALogP 4.77, HBA 7, HBD 2, PSA 95.91, QED 0.26
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O)NS(=O)(=O)N1CCCC1
InChIKey: UGVJUHBCMSBHCQ-FBHDLOMBSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 628.05, ALogP 4.25, HBA 8, HBD 1, PSA 121.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: DBQMDBXMFKWIGE-NRFANRHFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 542.64, ALogP 1.19, HBA 6, HBD 2, PSA 160.94, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1ccccc1F)C(=O)N2
InChIKey: CBMLEDNBJXYMIV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 338.34, ALogP 4.17, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCSC
InChIKey: DVHAEOYHPQYKBH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.52, ALogP 4.05, HBA 7, HBD 1, PSA 83.03, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DAPGTEFWLXXRFD-RBBKRZOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 404.51, ALogP 2.59, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CCNCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: GWWFCFPTRJUJIM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 521.71, ALogP 4.98, HBA 8, HBD 2, PSA 75.03, QED 0.32
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cncn1C
InChIKey: XQZFAZMTCODCDH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.58, ALogP 4.4, HBA 5, HBD 1, PSA 53.4, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)CC1.Cl
InChIKey: QLSJVFAAXRHHJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.97, ALogP 2.3, HBA 6, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(CN(Cc2ccc(F)cc2)c2ncc(C(=O)NCCCn3ccnc3)s2)cc1)NO
InChIKey: MINLAVWRIIAIGN-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells after 30 mins by fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 534.62, ALogP 4.02, HBA 8, HBD 3, PSA 112.38, QED 0.11
Compound (SMILES): CCOCc1cnc2ccc(OCc3ccccc3)cc2c1SCC
InChIKey: NIUHYVMDRWBKEX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.49, ALogP 5.46, HBA 4, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3cc(-c4ccc(Cl)c(Cl)c4)c(=O)oc3c2)nn1
InChIKey: WSAHHXJOLREDTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 647.65, ALogP 7.55, HBA 9, HBD 1, PSA 99.25, QED 0.09
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: OPYGWFILWDWQSX-UDJYMHCNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 473.7, ALogP 6.37, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CC(C)N1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: BEFUCOPQRUUBTH-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 461.7, ALogP 3.89, HBA 5, HBD 1, PSA 34.64, QED 0.65
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CNc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: RTJBFYZLSRSBJA-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.53, ALogP 2.77, HBA 6, HBD 4, PSA 129.12, QED 0.39
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(Br)cc1
InChIKey: XTTMYQCFYUXFHB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.33, ALogP 5.87, HBA 5, HBD 1, PSA 60.45, QED 0.49
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: WXSNAPMHXWGVRQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 492.66, ALogP 5.44, HBA 7, HBD 1, PSA 63, QED 0.38
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)/C=C/c3ccccc3)OC2=O)c2ccccc21
InChIKey: WLEQZZURIGPVJT-DUPDGBOPSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.46, ALogP 3.5, HBA 6, HBD 1, PSA 77.76, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: ZGPDKMFDIXAZOL-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.11
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCc4cccnc4)C=C[C@]32C(=O)OC)cc1
InChIKey: JVXSHGMVVQDINT-TVLGWHSYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 549.07, ALogP 5.47, HBA 6, HBD 1, PSA 94.59, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc3ccccc3c2)cc1
InChIKey: IOLIVVJGWOLULD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 376.34
Compound (SMILES): COC(=O)c1c(Nc2cccc(-c3cccc(C#N)c3)c2)c2nccnc2n(O)c1=O
InChIKey: PLSLCRVLSLMHSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.39, ALogP 3.1, HBA 9, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): COc1cc2nc(N3CCC[C@H](NC(=O)[C@@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-QKKBWIMNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O
InChIKey: VGLQAFZICPSJRO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol product using 4-HPP as substrate incubated for 30 mins followed by substrate addition measured for 175 secs
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 337.31, ALogP 2.03, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): Cl.c1ccc2c(c1)C[C@@H]1[C@@H](NCC3CCNCC3)[C@H]21
InChIKey: FLEYCNGUCRSXDY-FUQNERGOSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human full length LSD2 using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.37, ALogP 1.91, HBA 2, HBD 2, PSA 24.06, QED 0.85
Compound (SMILES): CN(C)c1ccc(O)c2ccccc12.Cl
InChIKey: WLVDCGIVLSMFEC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of KAT2B catalytic domain (492 to 658 residues) (unknown origin) using H-ARTKQTARKSTGGKAPRKQL-OH as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 187.24, ALogP 2.61, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCN(Cc2ccccc2)C3)c1
InChIKey: BDECJFBHDUVJRU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C)cc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: KSTUMNYZDYZELB-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.54, ALogP 3.27, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5cc(Br)ccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: GPPTZPCHCLOBIL-RYBKPPKZSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 3777.34
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: DQSICBMAHPPHHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 392.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): CCCC[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: OBRFEIVNTNASOE-ZXQFYVFGSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 21680 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1506.94
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(CC(=O)c2ccccc2)nn1
InChIKey: OFNVQGFKKXYXIX-UTNMSYFBSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 517.67, ALogP 5.91, HBA 7, HBD 0, PSA 91.15, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: OSSHJBCORFVSES-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(F)c3)cc1C(C)=O)C2=O.[Br-]
InChIKey: WHEWDFDDGJOOQU-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.49, ALogP 4.36, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): CNc1ccc2oc(=O)c3c(C)nn(-c4ccccc4)c3c2c1
InChIKey: MMWWPLMMAAYZND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.48, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Cc1cccnc1NC(=O)C1(c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)CCC1
InChIKey: SYQLVSZIERXTER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 426.44, ALogP 5.61, HBA 4, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): Nc1oncc1-c1ccc(Cl)cc1
InChIKey: GWZGFUKSSKIWAP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 194.62, ALogP 2.58, HBA 3, HBD 1, PSA 52.05, QED 0.76
Compound (SMILES): O=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3ccccc3)cc1)CC2)C1CC1
InChIKey: CPGRWGLOIUMQIF-SKCDSABHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 398.5, ALogP 6.39, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2cccc(OC)c2)cc(OC)c1
InChIKey: SBLCNWNDMUJOKH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) by kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 572.62, ALogP 5.52, HBA 10, HBD 3, PSA 128.33, QED 0.22
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.22, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1
InChIKey: AAJWNKYPFIYQOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 518.98, ALogP 2.3, HBA 9, HBD 2, PSA 135.64, QED 0.41
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cn[nH]c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: IVAJMQQNJGTJGW-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 451.49, ALogP 3.63, HBA 8, HBD 3, PSA 121.58, QED 0.37
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(C)c2)c1)c1cccc(C(=O)NCc2cc(F)cc(F)c2)c1
InChIKey: GZPXCAXKCAUWRH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.49, ALogP 4.91, HBA 6, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): Cc1ccc(C(C)(C)CC(C)NCc2ccc(C(F)(F)F)cc2)o1
InChIKey: SXFQQSCMSZCOGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.4, ALogP 5.45, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)CO)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: KHRLDQKYINODSW-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 467.96, ALogP 2.23, HBA 8, HBD 4, PSA 147.3, QED 0.39
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIKey: UWNALPVSLMELDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.94, ALogP 5.42, HBA 6, HBD 2, PSA 81.07, QED 0.35
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)nn1
InChIKey: IWKIVWFHFCUCFE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.76, ALogP 6.24, HBA 9, HBD 1, PSA 99.25, QED 0.11
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: QDLJAYNXWZGKDO-JFLMPSFJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 537.07, ALogP 4.96, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: AJCVYRGAUVGZMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.64, ALogP 4.18, HBA 9, HBD 1, PSA 99.25, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)CC2)C(F)F
InChIKey: FJZLLSMTDQFRCS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.78, ALogP 4.25, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: QEKAKJCLAFAJTF-KWRCNFKHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.72
Compound (SMILES): CN(C)[C@H](CNC(=O)c1c[nH]nc1-c1ccccc1)c1cccs1
InChIKey: XNXMBYQMBLKZGS-OAHLLOKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 340.45, ALogP 3.17, HBA 4, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OC/C=C/c3ccccc3)cs2)cc1
InChIKey: QVRCXLUPTBPOJU-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 518.66, ALogP 5.88, HBA 6, HBD 1, PSA 85.36, QED 0.28
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(c2ccc(OCc3cn(CCCc4ccccc4)nn3)cc2)C(N)=N1
InChIKey: CBKZANNKZKBMIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spectrophotometric method
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.6, ALogP 3.6, HBA 9, HBD 2, PSA 119.94, QED 0.52
Compound (SMILES): Cc1ccccc1-c1nc2c(NC3CCCC3)ncnc2n1C
InChIKey: BUXIPHBGFLYLHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)NCc4ccccc4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: BCRAWWZQXWCETR-QNKGDIEWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 578.72, ALogP 5.34, HBA 6, HBD 2, PSA 91.62, QED 0.16
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(Cl)c(F)c3)n2)n[nH]1
InChIKey: VUMVSNOKSXZEBS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.89, ALogP 3.54, HBA 7, HBD 3, PSA 85, QED 0.59
Compound (SMILES): Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)c(F)cc21
InChIKey: YBVKDHWOXJDIKI-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.48, ALogP 3.12, HBA 5, HBD 3, PSA 102.04, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3F)C2=O)CC1.Cl
InChIKey: YZFHMZMXIVUQFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 18430 nM (pChEMBL 4.730000019073486)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: PKIDCKBEUXHACA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.43, ALogP 4.26, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Oc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: GQXDOOQZYUMRGG-QFIPXVFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 559.58, ALogP 7.38, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CNCC(O)COc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: ZPHJCUAYKOFWCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1174.3 nM (pChEMBL 5.929999828338623)
Descriptors: MW 260.31, ALogP -0.71, HBA 5, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCCC1
InChIKey: YSJMMJFKKLXNQF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.33, ALogP 1.72, HBA 4, HBD 1, PSA 70.5, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(NC3=CC(=O)c4cccnc4C3=O)cc2)CC1
InChIKey: OHGBLPNOIBVHQS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of NQO1 activity in human HeLaS3 cells incubated for 24 hrs measured every 20 secs for 5 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.41, ALogP 2.21, HBA 6, HBD 1, PSA 65.54, QED 0.92
Compound (SMILES): COc1ccc(C(=O)CCC2C=CN(Cc3cccc(Cl)c3)C=C2C#N)cc1OC
InChIKey: BOPFNLKYSPIFLY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.91, ALogP 5.37, HBA 5, HBD 0, PSA 62.56, QED 0.53
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: AQJHZNCSXLBXMY-UHFFFAOYSA-J
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins prior to ATP-stimulation by calcium influx assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1009
Compound (SMILES): CC(C(=O)Nc1ncccc1I)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: DESGKOHFQGNSOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.27, ALogP 5.59, HBA 4, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=Cc1cccc(OCc2cccc(F)c2)c1
InChIKey: YEMLHGPVSJDWGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 230.24, ALogP 3.22, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
InChIKey: WBQMDXVBCUXUQC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3C=CC(CC3)C2C1
InChIKey: AVIULPKIBHPWHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human full-length 11beta-HSD2 expressed in HEK293 cells using cortisol as substrate after 2 hrs by LC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 259.39, ALogP 3.24, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)cc4F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: KAOLDBWIRKVRIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of c-MET (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 665.72, ALogP 5.73, HBA 9, HBD 2, PSA 114.49, QED 0.19
Compound (SMILES): O=C(c1ccc(-c2c(F)cccc2F)o1)N1CCCc2ccccc21
InChIKey: AOFKZFIICBYCQI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 339.34, ALogP 4.82, HBA 2, HBD 0, PSA 33.45, QED 0.67