lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)c(C(C)(C)CNC(C)=O)c1
InChIKey: WNNLSRPJQMLCQO-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 239.29, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(OCCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BIUBITCKFNNKPO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.48, ALogP 4.84, HBA 8, HBD 0, PSA 71.02, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4[nH]ncc24)C3)CC1
InChIKey: NLKRDCXWPILSCH-YLJYHZDGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 549.12, ALogP 3.42, HBA 7, HBD 1, PSA 84.49, QED 0.49
Compound (SMILES): CC(=O)NC(C)(C)C(=O)NC(C)(C)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](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: WBGMEUUSGQLMOK-MPSWNROYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 1598.79
Compound (SMILES): CC(C)c1ccc2[nH]c([C@@H](N)[C@@H](C)O)nc2c1
InChIKey: DGHNWZJTTIQFIJ-PELKAZGASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 233.31, ALogP 2.07, HBA 3, HBD 3, PSA 74.93, QED 0.76
Compound (SMILES): COCCOc1ccc2[nH]c(CN)cc(=O)c2c1
InChIKey: VFJCIWDYAYMBFG-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 248.28, ALogP 1.01, HBA 4, HBD 2, PSA 77.34, QED 0.77
Compound (SMILES): Cn1nc(O)c(C(=O)O)c1COc1ccccc1
InChIKey: DYMIFCDYKKQDNF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as substrate measured every min for 5 mins by DCPI dye-based photometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 248.24, ALogP 1.4, HBA 5, HBD 2, PSA 84.58, QED 0.85
Compound (SMILES): C[C@@]12Cc3ccccc3[C@@H]1[C@H]2C(=O)Nc1ccc(C(=O)O)cn1
InChIKey: WKEZJMJNKWJEEV-RVKKMQEKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluorometric method
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 308.34, ALogP 2.69, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): COc1ccccc1CCC(=O)Nc1cc(/C=C/C(=O)O)ccc1CC=C(C)C
InChIKey: ITJWNJNADAZNEJ-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 393.48, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3cn[nH]c23)cc1
InChIKey: MWPLGPHINVSRNX-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 4.11, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2CC(=O)N1CCCC1
InChIKey: WTZOUUVQTSVTEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.51, ALogP 2.46, HBA 5, HBD 0, PSA 46.94, QED 0.77
Compound (SMILES): C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CCC(C)(C)O
InChIKey: JLSRDVKMJLBROU-NVESZZMVSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 350.41, ALogP -1.34, HBA 8, HBD 6, PSA 139.84, QED 0.3
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3nccc4ccccc34)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: JZZACVPZCRWGPN-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.59, ALogP 4.26, HBA 8, HBD 3, PSA 150.46, QED 0.22
Compound (SMILES): Cl.NCC1C(c2ccccc2)C1(F)F
InChIKey: SIMBDBWJNGBXGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 183.2, ALogP 1.99, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(NCc2cccs2)n2c1nc1cc(Cl)c(Cl)cc12
InChIKey: WTPGLODELJYTAI-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 441.26, ALogP 6.36, HBA 5, HBD 1, PSA 53.12, QED 0.4
Compound (SMILES): Cc1cccc2c1oc(=O)c1c(O)cc(=O)oc12
InChIKey: ZSKUUTCQECXUJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 244.2, ALogP 1.91, HBA 5, HBD 1, PSA 80.65, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)c1
InChIKey: FTEOFHBFEFWGKP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.45, ALogP 4.74, HBA 4, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(NCCCCO)ncc2F)cc1Cl
InChIKey: WZWPPFUQJPOXGQ-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 340.79, ALogP 3.21, HBA 6, HBD 3, PSA 79.3, QED 0.64
Compound (SMILES): COc1ccnc(N2CCN(C(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)CC2)n1
InChIKey: UBPQZNYLZKFYCT-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 485.5, ALogP 2.16, HBA 8, HBD 1, PSA 127.95, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2ncc(-c3nnco3)c(NCCCn3ccnc3)c2c1
InChIKey: PZMRDXXERDRTRT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 4.66, HBA 8, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): COc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: DVTGWXRMBVVFAV-RRKCRQDMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.35, ALogP -1.71, HBA 11, HBD 3, PSA 177.7, QED 0.56
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCC(C(N)=O)CC3)nc2)C1
InChIKey: PWLHPLDJIMPECZ-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 0.07, HBA 6, HBD 2, PSA 115.35, QED 0.75
Compound (SMILES): S=C1Sc2cc(Br)ccc2C2=NCCCN12
InChIKey: CMXWNQQNLFMQSM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.25, ALogP 3.29, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: NBLJFIOBIPULHX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.85, ALogP 2.96, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc3c2CCN3C2CCN(C(=O)C3CCCC3)CC2)c1
InChIKey: ZRVSTMYJSMQHAX-UHFFFAOYSA-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 = 5575 nM (pChEMBL 5.25)
Descriptors: MW 442.56, ALogP 4.35, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1
InChIKey: ZTJQDVXGJTWIGK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.59, ALogP 3.02, HBA 7, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSCSC[C@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)NC1=O)C(C)C
InChIKey: GFEQASSHJZIXEB-HRLCVQIVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Agonist activity at human IR-beta signalling expressed in mouse 3T3 cells assessed as AKT phosphorylation at Ser473 residue after 30 mins by HTRF assay
Measurement: EC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 5821.7
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2cncnc2)cc1
InChIKey: URFTUHOMNPUYDD-VOTSOKGWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.32, ALogP 1.93, HBA 5, HBD 0, PSA 69.15, QED 0.85
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(O)cc5)cc4)c12)CCC3
InChIKey: OHMUEUFJIHBIAV-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.45, ALogP 3.38, HBA 6, HBD 3, PSA 106.06, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIKey: XUNGBPJSJSVXEZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.53, ALogP 4, HBA 7, HBD 2, PSA 85.49, QED 0.43
Compound (SMILES): Cc1cc(N(c2nccc3occc23)C(C)C)ccc1-c1c(C)ncc2nccn12
InChIKey: PJERXDPCIBEKNB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 5.7, HBA 6, HBD 0, PSA 59.46, QED 0.39
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1cccc(Cl)c1
InChIKey: ULSCUMQIWFWDJH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 388.75, ALogP 2.44, HBA 8, HBD 4, PSA 133.9, QED 0.13
Compound (SMILES): N#Cc1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cc1
InChIKey: LVONLGQOYIILGN-NZHOUOPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 485.54, ALogP 2.89, HBA 7, HBD 4, PSA 126.05, QED 0.52
Compound (SMILES): Cc1cnn(C(=O)N2CCN(C(c3ccc(OCc4ccccc4)cc3)c3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: HNZWATLSOOWBEI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.71, ALogP 6.72, HBA 6, HBD 0, PSA 59.83, QED 0.2
Compound (SMILES): CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: SHLNXAGTOHBRSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 346.47, ALogP 5.24, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): O=S1(=O)N(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CCN1CCOCCOCCO
InChIKey: IDHKJFACZKAGRG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 596.44, ALogP 0.52, HBA 11, HBD 4, PSA 174.88, QED 0.08
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C1CSSC1
InChIKey: NUBXIXHTTSQOKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.07, ALogP 6.7, HBA 8, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): CC(C)(C)c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: TYAXMRQHRRSKHY-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.55, ALogP 2.74, HBA 6, HBD 1, PSA 94.3, QED 0.87
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIKey: XLRPOMRPLZSVAI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.54, ALogP 3.29, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): O=C(NCc1ccccn1)c1cccc2c1cnn2-c1ccc(F)cc1
InChIKey: FNMJIMHKTYMVKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCCc1nnn(C2CCN(C(=N)N)CC2)c1-c1ccnc(Oc2cc(C)cc(C)c2)n1
InChIKey: QYMAUPLQAWTIAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.55, ALogP 3.63, HBA 7, HBD 2, PSA 118.83, QED 0.45
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: AFJUDDQTSKTAGP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 20 mins followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.52, ALogP 1.24, HBA 9, HBD 1, PSA 125.01, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)ccc1O
InChIKey: GPRUVNBBDBNFJU-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 348.21, ALogP 3.51, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: NSEKHDVVZNMXDE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.58, ALogP 5.67, HBA 4, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: HNEOAFHMOAMEGV-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.35, ALogP 3.73, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)o3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QAUFHDKPIPYJNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.88, ALogP 2.17, HBA 6, HBD 2, PSA 122.29, QED 0.76
Compound (SMILES): O=C(c1ccc(F)cc1O)N1CCC2(CCC2)C1
InChIKey: QGCOXYXERYSVNH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.28, ALogP 2.55, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): COc1cc(/C(O)=C(\C#N)C(=O)NCc2ccncn2)cc([N+](=O)[O-])c1O
InChIKey: UBXOZXFLNSNGBP-KAMYIIQDSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.31, ALogP 1.21, HBA 9, HBD 3, PSA 171.5, QED 0.22
Compound (SMILES): C[C@H](CO)Nc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: JRIVFNQWVPCELO-XFULWGLBSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.38, ALogP 4.05, HBA 6, HBD 2, PSA 64.52, QED 0.6
Compound (SMILES): CC(C)N1CCN(c2cccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)c2)CC1.Cl.Cl
InChIKey: VHMVGEWQTPLUBL-JYOLQUMFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc(C(F)(F)F)c1
InChIKey: CLWSDSLWYUGKJT-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.29, ALogP 4.46, HBA 4, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)c1
InChIKey: AUNXSAUXRUCPOQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 324.37, ALogP 3.6, HBA 7, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2F)=C/C(=N/O)c2ccccc21
InChIKey: QUYVKRYPTITUJG-WEHFJGPMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.45, ALogP 3.92, HBA 5, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Br)o2)C1
InChIKey: RNBWWKMJWJAWKW-UMMGLKEPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 406.28, ALogP 2.94, HBA 5, HBD 3, PSA 86.86, QED 0.51
Compound (SMILES): NCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: AWEOCCDQVPBWPZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.54, ALogP 2.4, HBA 4, HBD 3, PSA 122.28, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(F)nc4)cc3)cc2c1
InChIKey: PTHGJGJQBDBZRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.46, ALogP 3.86, HBA 4, HBD 2, PSA 84.08, QED 0.47
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)[C@@H](c1ccc(-c2cccnc2)cc1)C1CCCC1
InChIKey: WJUCIXIGHFBKRK-HHHXNRCGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.56, ALogP 5.99, HBA 3, HBD 2, PSA 79.29, QED 0.45
Compound (SMILES): CC1(C)C(N)=Nc2cc(OCCCCN3Cc4ccccc4C3)c(OCC3CC3)cc21
InChIKey: CZGCLEVVQLNSLZ-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.57, ALogP 4.93, HBA 5, HBD 1, PSA 60.08, QED 0.59
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4cc(NS(=O)(=O)c5cccc(Cl)c5)ccc4F)nn3)cc12
InChIKey: CRJDQLQMEZZQLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 499.92, ALogP 3.81, HBA 8, HBD 2, PSA 127.68, QED 0.36
Compound (SMILES): CCOc1ccc2cc(C(C)C(=O)O)ccc2c1
InChIKey: WIRQQWMLTKWILR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 244.29, ALogP 3.43, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)CC4CCOCC4)s3)C2)s1
InChIKey: COSBAOSHOYHXFD-QGZVFWFLSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.66, ALogP 3.02, HBA 11, HBD 3, PSA 134.26, QED 0.38
Compound (SMILES): Cc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Nc2nc(C(F)F)cs2)n1
InChIKey: YYBMJUGXFMZSGD-MWLCHTKSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.39, ALogP 3.59, HBA 6, HBD 1, PSA 73.34, QED 0.87
Compound (SMILES): Fc1ccc2c(C3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)noc2c1
InChIKey: QBZWGZQRBJXKRK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 395.45, ALogP 5.4, HBA 3, HBD 1, PSA 45.06, QED 0.49
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)CNC(=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: LWLATQWZMXXXGQ-HNGKQYHTSA-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 2546.95
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-GNNUASRNSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 603.71, ALogP 4.89, HBA 11, HBD 0, PSA 111.22, QED 0.12
Compound (SMILES): Cc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Nc2nc(C3CC3)cs2)n1
InChIKey: XOPGXNXJXRXUEC-BXUZGUMPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.45, ALogP 3.53, HBA 6, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CCOc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: LNGZJFXUFKZNFE-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 524.5, ALogP 5.23, HBA 6, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): Cc1c(N2CCN[C@H](Cc3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: BZYQIIDAOPPFJY-YWEHKCAJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 545.63, ALogP 3.37, HBA 7, HBD 2, PSA 85.29, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc(Cl)c(Cl)c2)c2cccnc12)c1ccccn1
InChIKey: IGWZAIMXXMNXQA-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 430.32, ALogP 5.4, HBA 4, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(F)(F)F)o1
InChIKey: YYSIVJKFYMQPHB-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.35, ALogP -0.24, HBA 7, HBD 4, PSA 129.23, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(Cl)cn1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: GWQUWSKOAWKSLX-IQJOONFLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.92, ALogP 0.48, HBA 12, HBD 3, PSA 181.36, QED 0.45
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCN(C)CC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: RMBOTJRAGDPPOL-ZGMHKKTQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 681.87, ALogP 2.64, HBA 9, HBD 6, PSA 163.03, QED 0.22
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccccn4c3Nc3ccc(OC)cc3)c2c1
InChIKey: HUZSEXWRIPKDHE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 9597 nM (pChEMBL 5.019999980926514)
Descriptors: MW 454.53, ALogP 6, HBA 7, HBD 1, PSA 69.27, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIKey: UORHUEYQEKFSIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 327.44, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C/C=C/c1[nH]c2c(C#N)cnn2c(=O)c1C(C)C
InChIKey: WOSBSWHUUKBRPZ-SNAWJCMRSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 242.28, ALogP 2.05, HBA 4, HBD 1, PSA 73.95, QED 0.88
Compound (SMILES): Fc1ccc2nc(-c3ccnnc3)n(C3CC3)c2c1
InChIKey: UEYHDTZWMYAJCW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 254.27, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): c1cncc(-c2nnc3ccc(-c4ccoc4)cn23)c1
InChIKey: NHMNXCQTSTUOAT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 262.27, ALogP 3.05, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccnc1
InChIKey: QTEMPVGNCZGUQZ-JTQLQIEISA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.9, ALogP 4.3, HBA 6, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CC(C)=CCn1cc(/C=N/NC(N)=O)c2cc(Br)ccc21
InChIKey: FJPFPNIOAZVDML-QGMBQPNBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat 5-LOX expressed in insect sf21 cells preincubated for 4 mins followed by Arachidonic acid addition and measured after 4 mins by FOX assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.23, ALogP 3.37, HBA 3, HBD 2, PSA 72.41, QED 0.5
Compound (SMILES): CCCCNC(=S)NCc1cnc2scc(C#CC3CC3)n12
InChIKey: LEDNBIWQGAXVFZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 501.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.5, ALogP 2.92, HBA 4, HBD 2, PSA 41.36, QED 0.5
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4cccc(Cl)c4)n3)cc2)CC(C)(C)N1[O]
InChIKey: GXSLNZRYHCTIMQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 539.02, ALogP 5.62, HBA 8, HBD 3, PSA 145.22, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: AKBQIUPJJGKPLY-KYHVQOAOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 858.71, ALogP 3.3, HBA 18, HBD 10, PSA 341.64, QED 0.03
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4cccnc4)s3)nc(C)n2)CC1.Cl
InChIKey: ARIVIACEOHYMII-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 1, PSA 70.07, QED 0.73
Compound (SMILES): COC(=O)CCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: ARXLUJVIKVBYDM-CALJPSDSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 4214 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.54, ALogP 3.01, HBA 5, HBD 4, PSA 95.25, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](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: SXNYLHKSPGAOPY-RRHIWZJSSA-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 2717.16
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(C(=O)OCC(C)C)CC2)CC1
InChIKey: JVVTUQFZULQGRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 9930 nM (pChEMBL 5.002999782562256)
Descriptors: MW 389.54, ALogP 3.92, HBA 5, HBD 0, PSA 54.9, QED 0.76
Compound (SMILES): C[n+]1ccsc1/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.[I-]
InChIKey: UXUCFKFSCSMSOK-MLHCFXNUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.68, ALogP 4.85, HBA 4, HBD 2, PSA 71.31, QED 0.27
Compound (SMILES): CCCN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: BTJFMVNGAMYMNQ-IBBOJXSKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incubated for 18 hrs by Gal4-Luc reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 696.66, ALogP 6.51, HBA 5, HBD 1, PSA 94.99, QED 0.26
Compound (SMILES): c1ccc(CN(Cc2ccc3c(CN4CCCNCCNCCCNCC4)cccc3c2)Cc2ccccn2)nc1
InChIKey: UMLRUQWOHQATFD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expressed in CHO cells in presence of ZnCl2 by NanoBRET assay relative to control
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.78, ALogP 4.2, HBA 7, HBD 3, PSA 68.35, QED 0.3
Compound (SMILES): CC[C@@H]1C(=O)Nc2ccc(-c3c(C)noc3C)cc2N1Cc1ccccc1
InChIKey: FTUXRCDIARSCJM-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His-tagged/C-terminal FLAG-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli using histone peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.45, ALogP 4.7, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2
InChIKey: QFDHJYYSLWOLRS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 327.44, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.79