lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](N2CC4CCC(C2)N4C(=O)C2CCCCC2)CC3)c1
InChIKey: NTZZWMTWMXXRTL-ZRZZZMTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 153.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 482.63, ALogP 5.05, HBA 4, HBD 1, PSA 76.44, QED 0.66
Compound (SMILES): Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIKey: NILAXMXJVAPBFA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 313.33, ALogP 3.69, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CSc1nnc(CCCO)n1-c1ccc(Cl)c(Cl)c1Cl
InChIKey: FZYPVDOMVPNFSP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.67, ALogP 3.87, HBA 5, HBD 1, PSA 50.94, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1OC(C)=O
InChIKey: OHAAEKGFYBJKGU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(C3CCNCC3)c2)nc2[nH]ccc12
InChIKey: ANMQDVSCINOKDF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.49, ALogP 3.81, HBA 8, HBD 4, PSA 112.55, QED 0.33
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(Cl)cc4)(C2)C3)cn1
InChIKey: UKAFCWRUMNMSBA-XTWGIRIWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0.001 μM in half-log steps resulting in a eight point dose response curve.Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat #AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.The measured signals were then used to calculate IC50 values for inhibition of Aβ42 secretion by nonlinear regression fit analysis using XLfit 5.3 software (IDBS).
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): O=C(O)CC(Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1
InChIKey: KAMSHMVKMNHYHX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): Cc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(Cl)cc3)c2c1
InChIKey: LDEMEIWAQMLELB-SSDVNMTOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to GST-tagged PLK1 PBD (327 to 603 residues) (unknown origin) by NT-647 dye-based microscale thermophoresis analysis
Measurement: Kd = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 383.9, ALogP 4.75, HBA 4, HBD 1, PSA 54.35, QED 0.39
Compound (SMILES): CC(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: JYIZKFANKNAGAJ-XVFXGUTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.7, ALogP 6.37, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CC(C)C(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: FSIJKYVPVCJWQB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 230.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.53, ALogP 6.39, HBA 6, HBD 3, PSA 109, QED 0.23
Compound (SMILES): N=C(CCl)NCCCc1ncc(-c2cccc(-c3ccccc3)c2)[nH]1
InChIKey: CIUJUXIRJKCLNI-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant human 6His-tagged PAD2 assessed as reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 352.87, ALogP 4.48, HBA 2, HBD 3, PSA 64.56, QED 0.25
Compound (SMILES): Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1
InChIKey: PKOROKYRNIDSPX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) by PathHunter Enzyme Fragment Complementation assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 392.46, ALogP 5.34, HBA 3, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: OTKLZWHHJGCPLN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.9, ALogP 3.56, HBA 8, HBD 1, PSA 101.18, QED 0.41
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(C)=O)ccc3n2CCN(CC)CC)cc1
InChIKey: CFGBPNSLTKLAKK-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 393.53, ALogP 4.57, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(NCc2cccc(F)c2)n2c1nc1cc(Cl)c(Cl)cc12
InChIKey: WPBQAFIVPPQKMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as reduction in peak channel current by IonWork patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.23, ALogP 6.44, HBA 4, HBD 1, PSA 53.12, QED 0.36
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccccc3)C2)C1
InChIKey: GWAKHLLCMROOOR-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.34, ALogP 1.35, HBA 3, HBD 1, PSA 59.37, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: DUQYFGMBLOPGBY-XCQLYXDWSA-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 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1710.97
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(F)c3)ncnc2cc1OCCOCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: XPNBJLOXKKTFGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 19.97 nM (pChEMBL 7.699999809265137)
Descriptors: MW 588.53, ALogP 2.39, HBA 13, HBD 2, PSA 177.68, QED 0.11
Compound (SMILES): CCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: CJKWZSUZAXKTTJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.866 nM (pChEMBL 9.0600004196167)
Descriptors: MW 225.29, ALogP 1.45, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(C#N)cc2)CS(=O)(=O)O3)cc1
InChIKey: YDLQLZPMLKXCQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 491.96, ALogP 4.93, HBA 7, HBD 0, PSA 94.21, QED 0.38
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: OSOKFNGDEFHCFQ-GNKBHMEESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 651.07, ALogP 2.8, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: KBLIOLOEZADQDG-NSHDSACASA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.91, ALogP 4.91, HBA 5, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): NC[C@@H](c1ccccc1)n1cnc2c(-c3ccccc3Cl)csc2c1=O
InChIKey: URVADUHCSXGHDS-KRWDZBQOSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.89, ALogP 4.33, HBA 5, HBD 1, PSA 60.91, QED 0.57
Compound (SMILES): Cc1ncc(C(CNC(=O)c2cc(-c3ncc(F)cn3)ccc2Cl)N2CCCC(F)(F)C2)s1
InChIKey: UFFKZPUBDYXYCT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins by Fluo-4 NW dye based tetra FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.96, ALogP 4.9, HBA 6, HBD 1, PSA 71.01, QED 0.53
Compound (SMILES): CNC(CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIKey: QLADGTZEZPLMIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain acetylcholinesterase by Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.41, ALogP 3.38, HBA 6, HBD 1, PSA 93.94, QED 0.56
Compound (SMILES): COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
InChIKey: DUJZSUKPBRZVOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 563.97, ALogP 7.93, HBA 5, HBD 2, PSA 81.07, QED 0.22
Compound (SMILES): CCCCc1[nH]c(-c2cc(OC)c(O)c(OC)c2)nc1C
InChIKey: NFTFPEWOUOFJEW-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.36, ALogP 3.45, HBA 4, HBD 2, PSA 67.37, QED 0.85
Compound (SMILES): CC1(O)CCN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)CC1.Cl
InChIKey: FXIQZZXALUZXDN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 409.41, ALogP 3.34, HBA 5, HBD 2, PSA 88.68, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: BZLLMLQHZJMOKG-AWALGKATSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2637.07
Compound (SMILES): CNc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)cn1
InChIKey: OBZBTAGYMSBUGD-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 469.29, ALogP 3.37, HBA 8, HBD 2, PSA 104.65, QED 0.64
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)c1ccc(Br)cc1
InChIKey: WDBSKZFGALJHRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor-alpha (unknown origin) by ELISA
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 315.17, ALogP 4.18, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CC(C)OC(C)C4)cc3)ncc2F)c1
InChIKey: LFXJQVOLIWXOOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 582.73, ALogP 5.73, HBA 9, HBD 3, PSA 100.64, QED 0.16
Compound (SMILES): COCCNc1nc(NCCc2c[nH]c3ccccc23)nc2[nH]cnc12
InChIKey: RXRMYSWVZXXKRT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 351.41, ALogP 2.55, HBA 6, HBD 4, PSA 103.54, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: GRRLMNOEYDEZJF-VIFPVBQESA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 YU-2 gp120 by isothermal titration calorimetric analysis
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.8, ALogP 2.09, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C1c2[nH]c3ccccc3c2CN2CCC1CC2
InChIKey: PIOFUVXBJANWLA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from MOR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.31, ALogP 2.58, HBA 2, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CC(C)(C)O)CCCC5)n3)cc2F)cn1
InChIKey: YEHUADCGMQHMIN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 466.59, ALogP 5.03, HBA 8, HBD 2, PSA 80.79, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@](C)(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: RDQZKZSJJKFEAE-PSUMGLBBSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 587.13, ALogP 5.27, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: NWWMXWGEDBRVHU-PGGKNCGUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 468.72, ALogP 4.83, HBA 5, HBD 2, PSA 92.78, QED 0.29
Compound (SMILES): CC1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc32)CC1
InChIKey: HHTCQPURTHSGTL-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.99, ALogP 5.18, HBA 6, HBD 1, PSA 70.59, QED 0.49
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CC(=O)O)c1
InChIKey: BURBMNTYEMRUAU-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.4, ALogP 3.67, HBA 2, HBD 2, PSA 80.39, QED 0.72
Compound (SMILES): Brc1ccc(/C(=C/c2ccccc2)Cn2ccnn2)cc1
InChIKey: CRLOPYMQZPJDRE-FOWTUZBSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 340.22, ALogP 4.28, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): Cc1cc(C)n(-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)n1
InChIKey: UYTPWSIMLOOMFC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.57, ALogP 3.25, HBA 7, HBD 1, PSA 75.94, QED 0.85
Compound (SMILES): CC(C)(C)CN1C(=O)CC[C@@H]1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIKey: PTNLLTJUBCGIIP-YSSOQSIOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 373.45, ALogP 0.81, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccc(Cl)cc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: VSSYQQWOYOREIW-HHHXNRCGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 614.19, ALogP 5.8, HBA 8, HBD 1, PSA 86.6, QED 0.29
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: RWCFREBSWTTXEE-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 794, ALogP 5.88, HBA 6, HBD 4, PSA 142.7, QED 0.11
Compound (SMILES): C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccccc1
InChIKey: JSHOMWZZXGBSLY-SCZZXKLOSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.13
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]nc2-c2ccc(O)c(O)c2O)cc1
InChIKey: NLQPNNQLUZASHD-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 313.27, ALogP 2.77, HBA 6, HBD 4, PSA 132.51, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3cc(-c4ccccc4)ccn3n2)c1
InChIKey: QGUAPOUAZSCXSM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 3.96, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCC1CC1.O=CO
InChIKey: APPAOTHSGRJITR-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.45, ALogP 3.76, HBA 4, HBD 4, PSA 99.81, QED 0.36
Compound (SMILES): O=C(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)NO
InChIKey: YFRZVJXSLJRGCQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 472.16, ALogP 3.6, HBA 6, HBD 2, PSA 80.04, QED 0.34
Compound (SMILES): O=C(O)C1Cc2cc(O)c(I)cc2C=N1
InChIKey: KLFSCWFUKMYOIJ-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney microsomal LAP using l-leucine-7-amido-4-methylcoumarin as substrate incubated for 60 mins measured every 3 mins by fluorescence assay
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 317.08, ALogP 1.43, HBA 3, HBD 2, PSA 69.89, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)N(CCO)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: RXUHANPBMLBQKI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 291.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 522.65, ALogP 3.77, HBA 8, HBD 3, PSA 119.92, QED 0.46
Compound (SMILES): Nc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: VRVYIDCVTDVQSO-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS3 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 280.29, ALogP 2.21, HBA 5, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(C(F)(F)F)cc1O
InChIKey: SBHQNDPDTVWGBC-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 333.29, ALogP 3.09, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): O=C(Nc1cccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)c1)c1ccc(S(=O)(=O)F)cc1
InChIKey: IMNYDLPZFXMKCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition and measured after 90 mins by scintillation spectrometry method
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.49, ALogP 5.28, HBA 6, HBD 1, PSA 93.43, QED 0.28
Compound (SMILES): COc1ccc2nc(C)cc(NN)c2c1
InChIKey: UQSUGGNYWOKFIA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 2047 nM (pChEMBL 5.690000057220459)
Descriptors: MW 203.25, ALogP 1.84, HBA 4, HBD 2, PSA 60.17, QED 0.58
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)cn1
InChIKey: XZOOOMFZODUFSS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.47, ALogP 4.1, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): CC(C)=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: CJNHHRZACKSUFH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 459.55, ALogP 5.58, HBA 7, HBD 3, PSA 123.89, QED 0.33
Compound (SMILES): CCCOc1ccc(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: QOCATRURHTTZRF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 423.48, ALogP 5.67, HBA 4, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(O)c1CC=C(C)C
InChIKey: XDYYLDQDOVYZIJ-PKNBQFBNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.43, ALogP 5.83, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): N#Cc1cc(-c2ccnc(NC(=O)C3CN(C#N)CCO3)c2)ccn1
InChIKey: KKVHUHRFLOQUGU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.34, ALogP 1.14, HBA 7, HBD 1, PSA 114.93, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2)nn1)C(=O)O
InChIKey: CXJIEZMPVCDXQW-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 98900 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 1.57, HBA 5, HBD 3, PSA 109.14, QED 0.71
Compound (SMILES): Cc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2Cl)c1
InChIKey: WJVPADFVXZPWNZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by MTase-Glo assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 353.81, ALogP 4.16, HBA 5, HBD 0, PSA 60.07, QED 0.62
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccc1)Cc1ccccc1)OCc1ccccc1
InChIKey: LYMJMXJQFSPGAW-IFDLOEQZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.63, ALogP 5.97, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)C[C@@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: UOTPBYXZVSXKPK-CHHLAKQQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 603.71, ALogP 4.89, HBA 11, HBD 0, PSA 111.22, QED 0.12
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1
InChIKey: SWZJRWKRFKLVKK-QZTJIDSGSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.37, ALogP 1.44, HBA 7, HBD 2, PSA 135.77, QED 0.65
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: INIFQDJYYWVCDK-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 401.47, ALogP 3.72, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1
InChIKey: YOSVKUOZHLPYPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 487.56, ALogP 4.82, HBA 5, HBD 0, PSA 79.29, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCSCc2cccc(c2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: XUZNEUREJHBRPT-CZZNERRLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1843.02
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCc4ccccc4)ncnc32)c1
InChIKey: NVPXSVRLIZNYEU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.41, ALogP 3.78, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc2c(c3c1CCCO3)-c1c(cnn1CC)C(C)(C)O2
InChIKey: RCKHMOCSJZRSNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.6, ALogP 6.77, HBA 4, HBD 0, PSA 36.28, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCCC2)cc1
InChIKey: AYLIVURHKNSTHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.61, ALogP 4.3, HBA 7, HBD 1, PSA 77.1, QED 0.4
Compound (SMILES): Cc1c(O)c(=O)ccn1Cc1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: ZMNIWMXZTAUSKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 335.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 389.41, ALogP 3.6, HBA 6, HBD 1, PSA 81.67, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCc4ccccc4C3)c(Cl)c2=O)cc1
InChIKey: MRSRJTNIMCNWAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.89, ALogP 2.1, HBA 6, HBD 1, PSA 98.29, QED 0.7
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: QFHOCFQNVKFRNQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 2.773 nM (pChEMBL 8.5600004196167)
Descriptors: MW 419.49, ALogP 3.2, HBA 6, HBD 2, PSA 82.72, QED 0.66
Compound (SMILES): CCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: HCTNSTBDADQMJO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 338.88, ALogP 4.75, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C=C(C)COc1ccc(-c2ncc(C(=O)O)c(=N)[nH]2)cc1C#N
InChIKey: ZQJADFOHBCXILG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 310.31, ALogP 2.08, HBA 5, HBD 3, PSA 122.85, QED 0.73
Compound (SMILES): COC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1
InChIKey: COJKUBNSDYOBRC-YMQHIKHWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.46, ALogP 0.85, HBA 8, HBD 5, PSA 146.58, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: JWRGQLHNOUDADJ-URZHOSHQSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1872.09
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncs3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: BTXIGXUAENIVOL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.93, ALogP 5.45, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): O=C1Nc2cc(Cl)cc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: SXGWZNHFZFXRCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 419.31, ALogP 3.45, HBA 4, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(C(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: MVEUTESZFOKROF-HIFRSBDPSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.47, ALogP 4.29, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1
InChIKey: KWZUDGWKTNIKJY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 618.48
Compound (SMILES): N#CN1CCC(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)C1
InChIKey: HHKPWNPQLHIYOM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 342.4, ALogP 3.19, HBA 4, HBD 1, PSA 69.02, QED 0.74
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2cc(Cl)ccc23)nc2c1CCCC2
InChIKey: UXQSFPKVNVQHTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 370.88, ALogP 3.27, HBA 4, HBD 2, PSA 61.02, QED 0.81
Compound (SMILES): CO[C@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5C(=O)OC[C@@H]5C)c(C=O)nc43)ncc2C#N)C1
InChIKey: WJCISDOCMRAHDC-JXFKEZNVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.56, ALogP 2.71, HBA 9, HBD 1, PSA 140.99, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(=O)c(NC(=O)c3noc4c3CCCc3cc(OC)ccc3-4)c(C)n2C)cc1
InChIKey: WTAXSYUVUNTARK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 488.54, ALogP 3.96, HBA 8, HBD 1, PSA 100.52, QED 0.44
Compound (SMILES): NCC1CCN(Cc2ccccc2Cl)CC1
InChIKey: RUSJZUMIGVPPQH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.76, ALogP 2.51, HBA 2, HBD 1, PSA 29.26, QED 0.88