lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1c(cnn1C)CC2
InChIKey: RXQSXUFJBOKCAT-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 279.39, ALogP 2.07, HBA 5, HBD 1, PSA 60.91, QED 0.86
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4Cc5ccccc5C4)cc3)c12
InChIKey: KFDIBWHWNIGQSX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 383.46, ALogP 4.22, HBA 3, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC[C@]2(c3ccccc3)CC[C@H](NC3CC3)CC2)cc1F
InChIKey: HBEHFCQVYTUQRI-FEHRVWHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 534.65, ALogP 5.02, HBA 7, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: WNODSYGAOAIJFH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 337.43, ALogP 4.25, HBA 3, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): Fc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
InChIKey: YABDGLYIQKEODM-KYJUHHDHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 528.74, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.24
Compound (SMILES): CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: HZDQGBWBFORQGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.46, ALogP 4.9, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1
InChIKey: CEEOEORRYAZYLP-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 311.41, ALogP 2.05, HBA 6, HBD 4, PSA 84.83, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LLIOXDFZHJSTMG-XCVCLJGOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 386.35, ALogP 2.88, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): O=C(COc1ccc(-c2cnco2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OCHXUBOZVDGXJI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.41, ALogP 5.03, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIKey: PYRQGIOHCHXGEL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.37, ALogP 3.28, HBA 5, HBD 3, PSA 114.54, QED 0.62
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@@H](O)C3)cc2)c1
InChIKey: AVMNWMSCOPMWAG-WMPKNSHKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 467.59, ALogP 3.09, HBA 6, HBD 2, PSA 87.07, QED 0.53
Compound (SMILES): COc1ccc(C2C[Se]c3ccc(Cl)cc3N2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: GNFJQMZESLSJGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 523.86
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)COCC5)ccc3C)ccc2n1
InChIKey: PKYOZVHLKBGHID-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 5.43, HBA 4, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NC(C)(C)C(N)=O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UGLVXQVNWHYFMO-URYYLNOGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.63, ALogP 1.19, HBA 8, HBD 5, PSA 151.34, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)cc1OC
InChIKey: PDSRGLUXNFRKQM-FNORWQNLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIKey: XDJUBZFLFDODNF-PPHPATTJSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@H](N)C(C)C
InChIKey: IZGVMSAOTUPPMM-OCOCNQEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at wild type human DAT expressed in African green monkey COS7 cells after 5 mins by beta scintillation counting method
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 486.6, ALogP 4.84, HBA 5, HBD 1, PSA 64.79, QED 0.51
Compound (SMILES): CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1
InChIKey: FQMKKDYJAKJVRO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Binding affinity to GLEPP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.65, ALogP 7.42, HBA 3, HBD 2, PSA 60.77, QED 0.21
Compound (SMILES): CCCCn1c([C@@H](Cc2ccc(OCCc3ccc(Cl)cc3)cc2)NC(=O)OC(C)(C)C)nc2cc(OCCCN(CC)CC)ccc21
InChIKey: WUFBRKDDXDALDU-PGUFJCEWSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of CML binding to RAGE (unknown origin) by ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 677.33, ALogP 9.03, HBA 7, HBD 1, PSA 77.85, QED 0.11
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: JWILUIVAYLRFIY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant human N-terminal His6-tagged LIMK1 (285 to 638 residues) expressed in baculovirus infected sf21 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 535.65, ALogP 4.78, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: OHVIRCSJFFPEGC-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.52, ALogP 4.47, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): Cc1ccc([C@H]2[C@]34NC(=O)C[C@H]3Oc3ccc(C)cc3[C@@H]4O[C@@]23C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: MMGSVZPHGLLJTP-LPANQVQLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1 expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 542.64, ALogP 5.62, HBA 4, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): COc1cc(C[C@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIKey: YKKJXISLEKOFOH-POYBYMJQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VXTBDJGLSMXUPG-NBZZMDPYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1020.25
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C
InChIKey: MZXTWQCBLHBIKZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using lysophosphatidyl choline as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.82, ALogP 4.99, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)NC(=[Se])Nc2cccc(S(N)(=O)=O)c2)c1
InChIKey: VXIWOFCMGHWQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.33
Compound (SMILES): C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)nc3cc[nH]c23)C1
InChIKey: KPYPGCUCWADQFY-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 310.28, ALogP 2.41, HBA 4, HBD 2, PSA 75.94, QED 0.85
Compound (SMILES): COCCNC(=O)c1sc(-c2cccc3ccccc23)nc1C
InChIKey: BAVZCUNVZZDWDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.65, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CCOc1cccc(NCC(=O)N/N=C2\CCCc3cnccc32)c1
InChIKey: BABBZKQYMXXXMS-RELWKKBWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.75, HBA 5, HBD 2, PSA 75.61, QED 0.79
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: TZPWJFBZFIGPET-KYIMJNNYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 548.81, ALogP 7.76, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: BUBAMNUHSKQIEN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): CN(C1CC1)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HOLMYYWTRUCOEO-KLPPZKSPSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 350.45, ALogP 0.85, HBA 5, HBD 2, PSA 94.22, QED 0.81
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: FFQAZZWXNIAWGV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.56, ALogP 2.96, HBA 5, HBD 3, PSA 101.98, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: OEHBLKFWGKSFLY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.49, ALogP 2.96, HBA 7, HBD 1, PSA 98.41, QED 0.73
Compound (SMILES): c1ccc(CCCN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LJYXLCCNDPEXEP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 480.66, ALogP 4.49, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): COc1ccccc1CN(C)CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1
InChIKey: VBZYXEJODPVJRK-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 using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.55, ALogP 5.03, HBA 6, HBD 1, PSA 59, QED 0.31
Compound (SMILES): Cc1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: ALLCDGFTBTXVRE-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 273.38, ALogP 2.55, HBA 4, HBD 2, PSA 56.84, QED 0.9
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1
InChIKey: FGSCINMIORUDKX-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 3.67, HBA 6, HBD 1, PSA 89.93, QED 0.7
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-AUSIDOKSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assays: Receptor binding assays were performed by the Psychoactive Drug Screening Program (PDSP) at Chapel Hill, N.C. The assay protocol book can be accessed free of charge at: website pdsp.med.unc.edu/PDSP %20Protocols %20II %202013-03-28.pdf, which is incorporated by reference in it's entirety for all purposes. Briefly, Sig1Rs and Sig2Rs were sourced from homogenates of Guinea pig brains and rat livers, respectively. Assessment of Sig1R binding affinity was determined via competition binding assays with the radioligand [3H]-(+)-pentazocine. Sig2R binding affinity was determined through competition binding assays using the radioligand [3H]-ditolylguanidine in the presence of (+)-pentazocine to block Sig1R binding sites. For primary binding results, non-specific binding in the presence of 10 mM is set as 100% inhibition; total binding in the absence of haloperidol is set to 0% inhibition. The radioactivity in the presence of the test compound is calculated with the following equation and expressed as a percent inhibition: % inhibition=(sample CPM non-specific CPM)/Total CPM−non-specific CPM)×100. The normalization process is carried out in Prism or Excel. To determine secondary binding results, CPM/well are pooled and fitted to a three parameter logistic function for competition binding in Prism v 5.0 to determine IC50 values, which are converted to Ki according to the Cheng-Prusoff equation.
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: RONMYLLIYUXIFC-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.49, ALogP 2.97, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: MJTFHVTXMPHROE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.75, HBA 5, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): Cc1ccc(F)c(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: HHVKLIFMKSTWJU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 29.56 nM (pChEMBL 7.53000020980835)
Descriptors: MW 445.52, ALogP 4.67, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): COc1ccc([C@@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-UFBFGSQYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c21
InChIKey: LPQSQEQXYKNLJS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 396.81, ALogP 4.22, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3ncnc4sccc34)CC1)CCCC2
InChIKey: OHSHVZPWRGUHCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 410.55, ALogP 2.26, HBA 8, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): CC(O)C[Se]c1ccccc1
InChIKey: QZYCRLZJNSHFKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.15
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccc(F)cc2)cc1
InChIKey: IKRITOQRNARPGC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.38, ALogP 6.2, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)nnc1-c1ccncc1
InChIKey: RLCLKOKLWUPURE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): COC(=O)[C@]12CC[C@@H](/C(C)=N/O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: GEGSJYUMWPWWMT-QGIQMELQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.76, ALogP 7.02, HBA 6, HBD 1, PSA 85.19, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: TVRBRBJQEUDQSH-PEDUJISESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3408.78
Compound (SMILES): [2H]/C(c1nc[nH]c1C(C)(C)C)=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-JTSGUJNOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)OCCCCC#N)CCC3)cc1OC2(C)C
InChIKey: YEYOEESLXRHGDX-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.55, ALogP 5.66, HBA 5, HBD 1, PSA 79.55, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: OBHNCJRRIPBISW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 421.59, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): Cc1c(C(=O)NC2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: FCDJMZAEKUQHBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: ASKOIVCPTUCUMC-NLCBULRISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2468.96
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LDVWKTJDHBDVNK-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1188.45
Compound (SMILES): CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21
InChIKey: QDIYOEYPJWXMRN-CQSZACIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-type opioid receptor expressed in CHO-K1 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 2.72, HBA 6, HBD 0, PSA 66.24, QED 0.86
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HYJFZTMSAYHUCD-VNXSDAFKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 801.85, ALogP 5.68, HBA 13, HBD 6, PSA 197.74, QED 0.06
Compound (SMILES): Cc1nc2cc(-c3c[nH]nc3C)sc2c(=O)[nH]1
InChIKey: RUUJYTNSADMBID-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 246.29, ALogP 1.99, HBA 4, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: UDKWTIUVZOIYNA-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 482.05, ALogP 6.49, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2OCO4)C3=O)cc(C)c1Cl
InChIKey: IPYGEWCBSZWZNU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 3 hrs by TR-FRET assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 703.62, ALogP 8.07, HBA 8, HBD 1, PSA 108.05, QED 0.16
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: CUTIUGOTQMGTLQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 548.69, ALogP 4.31, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccncc4)cc23)CC[C@]1(C)N
InChIKey: HQTPPNMZPPOXES-UTKZUKDTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.48, ALogP 2.81, HBA 6, HBD 3, PSA 111.33, QED 0.65
Compound (SMILES): CO[C@H]1C[C@@H](CC(=O)O)N(c2ccc(Oc3ccccc3C)cc2)C1
InChIKey: ICLVOAQOGKOXII-WMZOPIPTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.41, ALogP 3.86, HBA 4, HBD 1, PSA 59, QED 0.86
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2sccc12
InChIKey: BJONTHMSQWQIGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1ccccc1OC.Cl
InChIKey: LJTWQWNBBQLSCX-CLRXKPRGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 341.43, ALogP 4.29, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: NRULGZXBNNHQKE-VQHVLOKHSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.66, ALogP 5.09, HBA 5, HBD 0, PSA 37.19, QED 0.48
Compound (SMILES): CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: YJCSYGCYBUOJMI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at Gq protein coupled human FFAR1 expressed in human 1321N1 cells assessed as inhibition of TUG-424-induced intracellular calcium level preincubated for 30 mins followed by TUG-424 addition measured at 1.2 secs time interval by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.39, ALogP 5.58, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3ccc(C(N)=O)n3)n2)nc1C1(c2ccccc2)CC1
InChIKey: PPNTYGOEVAXAOA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.43, ALogP 1.22, HBA 9, HBD 2, PSA 143.42, QED 0.51
Compound (SMILES): Cl.NCc1ccnc(Oc2ccccc2)c1
InChIKey: DFPKSHHLTWTWBL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 200.24, ALogP 2.33, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: ZMBJSZYTIJFURY-BPXGVECKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 784.66, ALogP -0.02, HBA 7, HBD 8, PSA 241.28, QED 0.04
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)C4(C(=O)Nc5cc(Br)ccc5OC(F)(F)F)CC4)c3)c12
InChIKey: SPSVDHUZUCNBNL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: JAKZKOACZFIOQD-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 513.6, ALogP 3.8, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): CN1CCC(Nc2cnn(C)c(=O)c2Cl)CC1
InChIKey: LOVWRUBZPXDPEX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of GSK2833930A from human BRD9 incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.74, ALogP 0.94, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): COc1cncc(CN2CCc3c(sc4ccc(F)cc34)C2)c1
InChIKey: WFDGSFWIYOAXAE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 328.41, ALogP 4, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCc1nn(C(=O)CO)c(C)c1-2
InChIKey: HSCSBODZXPHWFM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 597.1, ALogP 4.71, HBA 11, HBD 3, PSA 148.33, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: TXIHVDVLFNOEKD-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 450.54, ALogP 2.18, HBA 5, HBD 5, PSA 143.9, QED 0.12
Compound (SMILES): Fc1ccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YIZGCSJKRIDWLM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-DA at human DAT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.48, ALogP 3.82, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(C3CC(O)=Nc4[nH]nc(C)c43)cc2)c1
InChIKey: FRIXDVCUSGTPAF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 4.79, HBA 3, HBD 4, PSA 102.4, QED 0.53
Compound (SMILES): CCCn1c(Oc2cccnc2C)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: POQLXHUEHZSOCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.43, ALogP 3.68, HBA 6, HBD 1, PSA 85.69, QED 0.76
Compound (SMILES): COc1ccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)cc1N
InChIKey: LMAZTHVENPJMML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged full length recombinant human LCK expressed in baculovirus expression system using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.78, ALogP 3.47, HBA 5, HBD 3, PSA 88.85, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: UDKWTIUVZOIYNA-AREMUKBSSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.05, ALogP 6.49, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Br)cc(Br)cc32)cc1
InChIKey: GYIHSQXFJKFYKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.23, ALogP 2.5, HBA 5, HBD 4, PSA 125.68, QED 0.36
Compound (SMILES): C=CC(=O)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: PGGMDGBYOJHPIX-AAEUAGOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 1.57, HBA 4, HBD 1, PSA 65.12, QED 0.85
Compound (SMILES): O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@@H]1O
InChIKey: YXEBVQQOAKXXRZ-DYBDPJTGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1,1'-sulfanediyl-di-beta D-galactopyranoside from human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 765.69, ALogP 1.13, HBA 16, HBD 6, PSA 209.99, QED 0.06
Compound (SMILES): Cc1nc(N)c(-c2cnn(C3CCN(C)CC3)n2)nc1-c1cnc2ccccn12
InChIKey: DHMXJOFUHJHWEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as reduction in AKT phosphorylation at Ser473
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.47, ALogP 2.21, HBA 9, HBD 1, PSA 103.05, QED 0.57
Compound (SMILES): CC(=O)N[C@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1
InChIKey: FXIMMOHKNCBHMQ-MRXNPFEDSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate and measured after 2 hrs by scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.48, ALogP 4.83, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): O=C(c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Cl)ccc2n1)N1CCNCC1
InChIKey: JCJFEWWMFMUUJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to biotin-labeled human truncated PAK4 kinase domain by surface plasmon resonance assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.87, ALogP 2.67, HBA 6, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): Cn1c(=O)ccc2cc(S(=O)(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: BXGJNRVCUDKEGW-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): CCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIKey: ADPNSUYZISECKN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.65, ALogP 4.16, HBA 6, HBD 1, PSA 64.6, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ZRSHDFLAAXMUPG-SEYFSXTGSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 503.47, ALogP -1.91, HBA 10, HBD 8, PSA 246, QED 0.14