lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)=NN1c1ccccn1
InChIKey: LGUOGUFWHCKXAA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 271.71, ALogP 2.88, HBA 3, HBD 0, PSA 45.56, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
InChIKey: QAQXTILQMHJCSL-ZHKPKNKHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1716.97
Compound (SMILES): COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCCCC2)cc1
InChIKey: UJFBHTPXHIYRGU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular histone H3 acetylation at lysine 27 residue incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 447.58, ALogP 4.49, HBA 4, HBD 1, PSA 67.45, QED 0.63
Compound (SMILES): COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl
InChIKey: HUVVCRLMPWOMJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 529.47, ALogP 4.81, HBA 6, HBD 2, PSA 82.3, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: YETQAHPONVSZFC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Fluorescence Polarization Assay: 1) Costar 96-well black assay plate. Assay buffer of (a) 100 mM Tris pH7.4; (b) 20 mM KCl; (c) 6 mM MgCl2. Stored at room temperature.3) BSA (bovine serum albumen) 10 mg/ml (New England Biolabs # B9001S)4) 20 mM probe in 100% DMSO stock concentration. Stored in the dark at RT. Working concentration is 200 nM diluted in AR water and stored at 4Â° C. Final concentration in assay 80 nM.5) E. coli expressed human full-length HSP90 protein, purified>95% (see, e.g., Panaretou et al., 1998) and stored in 50 uL aliquots at C. Protocol: 1) Add 100 ul buffer to wells 11A and 12A (=FP BLNK)2) Prepare assay reagents are kept on ice with a lid on the bucket as the probe is light-sensitive. i. Final Conc Hsp90 FP Buffer 10 ml 1xBSA 10 mg/ml (NEB) 5.0 ul 5 ug/ml Probe 200 uM 4.0 ul 80 nM Human full-length Hsp90 6.25 ul 200 nM 3) Aliquot 100 ul assay mix to all other wells 4) Seal plate and leave in dark at room temp for 20 minutes to equilibrate. Compound Dilution Plate 1x3 Dilution Series1) In a clear 96-well v-bottom plate {# VWR 007/008/257} add 10 ul 100% DMSO to wells B1 to H112) To wells A1 to A11 add 17.5 ul 100% DMSO 3) Add 2.5 ul cpd to A1. This gives 2.5 mM {50x} stock cpd assuming cpds 20 mM. 4) Repeat for wells A2 to A10. Control in columns 11 and 12.5) Transfer 5 ul from row A to row B-not column 12. Mix well.6) Transfer 5 ul from row B to row C. Mix well.7) Repeat to row G. 8) Do not add any compound to row H-this is the 0 row. 9) This produces a 1x3 dilution series from 50 uM to 0.07 uM.10) In well B12 prepare 20 ul of 100 uM standard compound. 11) After first incubation the assay plate is read on a Fusion a-FP plate reader. 12) After the first read, 2 ul of diluted compound is added to each well for columns 1 to 10. In column 11 {provides standard curve} only add compound B11-H11. Add 2 ul of 100 mM standard cpd to wells B12-H12 {is positive control} 13) The Zâ factor is calculated from zero controls and positive wells. It typically gives a value of 0.7-0.9.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 4.81, HBA 7, HBD 3, PSA 108.06, QED 0.32
Compound (SMILES): CC(C)ON([C@@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccccc2)c1
InChIKey: AGXGYDAEKDOFPV-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 302.36, ALogP 2.14, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): CN(C)CCNC(=O)c1cncc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)c1
InChIKey: OIMJFVHFGBCRHO-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 348.79 nM (pChEMBL 6.460000038146973)
Descriptors: MW 550.97, ALogP 2.85, HBA 8, HBD 3, PSA 117.07, QED 0.39
Compound (SMILES): CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc21
InChIKey: QTTOOGKEYKXSNK-XMMPIXPASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.78, ALogP 4.45, HBA 10, HBD 4, PSA 161.37, QED 0.13
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1
InChIKey: WQJCWYBZZNTIJU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.49, ALogP 3.16, HBA 8, HBD 0, PSA 86.67, QED 0.61
Compound (SMILES): N[C@H]1CC[C@H](CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: UQTJJAFBRJMIQI-HCGXYVQGSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 425.6, ALogP 3.4, HBA 4, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): O=C(NCC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ORFIEOPINFOSKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.58, ALogP 4.98, HBA 4, HBD 3, PSA 90.12, QED 0.32
Compound (SMILES): CCN([C@H]1CC[C@H](C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)NS(=O)(=O)NC)cc3)cc2)c1
InChIKey: USSUYGMMOBQOMZ-NZLVZKABSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JJ09
Assay: Inhibition of rat NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 10 mins by liquid scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 874.05, ALogP 5.21, HBA 10, HBD 5, PSA 224.28, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F
InChIKey: WKGLEAWUJDYKCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 480.8, ALogP 6.43, HBA 4, HBD 2, PSA 88.35, QED 0.31
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: OWQHCSSMKKBWPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 493.54, ALogP 3.83, HBA 7, HBD 2, PSA 129.84, QED 0.4
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3ccc(O)c(CN4CCC(F)CC4)c3c12
InChIKey: LGQUGSNVIXYSKO-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE expressed in Escherichia coli BL21(DE3) pLysS
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 383.38, ALogP 4.04, HBA 6, HBD 2, PSA 87.05, QED 0.51
Compound (SMILES): NCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIKey: HIZFPOMEHYYPQJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.4, HBA 4, HBD 2, PSA 72.52, QED 0.47
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1F
InChIKey: OPFGUAHENJTYLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O/N=C/Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: ZTXADXBIGLLOFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human kidney microsomes assessed as inhibition of 20-HETE formation using 7-methoxy-4-trifluoromethylcoumarin as substrate in presence of arachidonic acid and NADPH by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 255.71, ALogP 2.01, HBA 4, HBD 2, PSA 57.09, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)CO)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RKZWIZBLUWIFIU-MNMFQCECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 425.57, ALogP 3.3, HBA 5, HBD 1, PSA 51.16, QED 0.78
Compound (SMILES): CCCC1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: HQGVZJJQYNBEPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.3, ALogP 3.29, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2ccc3c(ccc(=O)n3CC(=O)N3CCCCC3)c2)cc1
InChIKey: LLWYUXKTNWTJAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.44, ALogP 3.55, HBA 4, HBD 0, PSA 66.1, QED 0.71
Compound (SMILES): C=CC(=O)N1CCC(c2ccccc2)(c2nnn[nH]2)CC1
InChIKey: DDLXRXJBUKYUPA-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of GST-tagged human TET1 (583 to 633 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 283.34, ALogP 1.29, HBA 4, HBD 1, PSA 74.77, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CMVMLPDUAGUTOC-MOXRTSAFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2080.2
Compound (SMILES): CCCC1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: UIXRFWDXENVAEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 248.76, ALogP 3.81, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): C=CCOc1nccc(C(F)(F)F)c1C(=O)N1CCC[C@@](Oc2csc(C(F)(F)F)c2)(C(=O)N2CCN(c3ccccc3OCCO)CC2)[C@H]1CCC
InChIKey: AYWUVWOQKUYLJK-MYVCOICNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate pretreated with NADPH
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 770.79, ALogP 6.69, HBA 9, HBD 1, PSA 104.67, QED 0.15
Compound (SMILES): N#Cc1cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)ccc1F
InChIKey: OSPNXWNNUPHDTD-HNNXBMFYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 416.44, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)Cc2cccc(OC(=O)N(C)C)c2)ccc1O
InChIKey: UAELRVBKGQGVOE-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE preincubated for 6 mins followed by substrate addition and measured upto 3 mins using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 470.57, ALogP 4.32, HBA 7, HBD 1, PSA 88.54, QED 0.28
Compound (SMILES): Cc1cc(F)ccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: BIAPMXCJSTWBHY-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CC2(C1)CN(c1ncnc3c1[C@H](C)CC(=O)N3)C2)c1ccc(Cl)cc1
InChIKey: GPRORMBDCPTVHB-VQIMIIECSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.02, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): COc1cccc(/C=C2\N=C(Nc3ccccc3)NC2=O)c1
InChIKey: ZHRKMTLVKUCRFN-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.63, HBA 4, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(-c3cnc(Oc4ccc5cc(C(=O)N6CCN(Cc7ccc(OCC(F)(F)F)cc7)CC6)n(C)c5c4)cn3)n2)cc1
InChIKey: WHDQELXDNKHASW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 30 mins in presence of NADPH by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 699.69, ALogP 6.39, HBA 11, HBD 0, PSA 120.87, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc2ccccc2c1
InChIKey: KXOQRUZLIUMBLG-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 636.19, ALogP 3.11, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O
InChIKey: ZKWZWUUWZMUNAN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 390.56, ALogP 6.94, HBA 3, HBD 1, PSA 63.6, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at recombinant human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCNNC(=O)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: MSRQSPRXYPDGGO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 320.4, ALogP 3.1, HBA 4, HBD 3, PSA 66.05, QED 0.61
Compound (SMILES): Cc1nc(N2CCC(O)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: YTDAMDXDSPIYMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 478.41, ALogP 4.67, HBA 8, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(I)ccc2C1O
InChIKey: NQANGNJMVMEEBP-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.15, ALogP 2.67, HBA 2, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C=CCS(=O)(=O)O2
InChIKey: BGDXEZRUXLQTSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 241.22, ALogP 1.33, HBA 5, HBD 0, PSA 86.51, QED 0.42
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N([C@@H]3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1
InChIKey: NFBXAEBBIROPOO-IAGOWNOFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.61, ALogP 1.16, HBA 9, HBD 2, PSA 133.55, QED 0.62
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(Cl)c1
InChIKey: OHFPWTGFGYZHEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.48, ALogP 7.24, HBA 6, HBD 4, PSA 104.1, QED 0.14
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc2[nH]c3nccc(-c4ccc(Cc5ccccc5)cc4)c3c2c1
InChIKey: JTJIRTDCACALFL-BMRADRMJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 6.23, HBA 3, HBD 1, PSA 48.99, QED 0.26
Compound (SMILES): O=c1[nH]cc(C2COc3ccccc3S2)[nH]c1=O
InChIKey: YFSNGDYRHVYGFU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 262.29, ALogP 1.29, HBA 4, HBD 2, PSA 74.95, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4ccccc4)n3CCCc3c[nH]cn3)c2c1
InChIKey: SUUYYGBYRVBMCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.52, ALogP 4.31, HBA 5, HBD 2, PSA 84.41, QED 0.37
Compound (SMILES): C#CCN(C)CCCOc1cc(NCc2ccc(C(=O)NO)cc2)ccc1Cl
InChIKey: BYADYVATCLWADC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.89, ALogP 3.41, HBA 5, HBD 3, PSA 73.83, QED 0.25
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc5ccccc5n4)CC3)c2cc1OC
InChIKey: DMSYJTPZPKKAQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 0, PSA 63.61, QED 0.49
Compound (SMILES): O=c1[nH]cc(CCc2ccc(-c3cc(O)n[nH]3)c(F)c2)[nH]c1=O
InChIKey: QELVHZRUTQGPGD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.29, ALogP 1.08, HBA 4, HBD 4, PSA 114.63, QED 0.54
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIKey: MJGSVPBSQSJIEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.96, ALogP 5.7, HBA 7, HBD 2, PSA 126.66, QED 0.29
Compound (SMILES): CNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: XFNRLIYZGAJIKI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.42, ALogP 2.77, HBA 8, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCN(CCO)CC2)CC1
InChIKey: XTNNZRHEZXJZCQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK L1196M mutant cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 804.5, ALogP 6.86, HBA 12, HBD 3, PSA 140.23, QED 0.16
Compound (SMILES): Cc1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O
InChIKey: RYXSUMCMWLQTPN-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of mouse GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 456.46, ALogP 5.39, HBA 4, HBD 1, PSA 62.66, QED 0.56
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(NC2CCN(c3nnc(NC(=O)CCc4cn(-c5ccc(C(F)(F)F)cc5)nn4)s3)CC2)s1)c1ccccc1
InChIKey: ZGWJFNOVDFWWDX-DEOSSOPVSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Binding affinity to human GLS1 assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 713.77, ALogP 4.97, HBA 14, HBD 3, PSA 164.97, QED 0.16
Compound (SMILES): CNCCOc1ccc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)cc1
InChIKey: RVTQUEREFMHYHS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 77.53 nM (pChEMBL 7.110000133514404)
Descriptors: MW 431.45, ALogP 3.95, HBA 8, HBD 4, PSA 107.2, QED 0.28
Compound (SMILES): COC(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: BKXNBWBCGFFRHY-CSKARUKUSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.3, ALogP 3.68, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(N)(CO)C3)nn12
InChIKey: TWWHWWIJYYNVCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 1.51, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): C[C@H]1CN(C(=O)OCCCCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: TUMVBSIBURICOB-INIZCTEOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 25.22 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.53, ALogP 2.97, HBA 8, HBD 0, PSA 132.18, QED 0.29
Compound (SMILES): CC1N=CC(c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)=N1
InChIKey: JTYIDARLAQQHPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant Clk2 (138 to end residues) using YRRAAVPPSPSLSR peptide as substrate incubated for 40 mins in presence of [gamma 32P-ATP] and ATP by radiometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.4, ALogP 4.78, HBA 5, HBD 0, PSA 63.64, QED 0.53
Compound (SMILES): O=C(NCCCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: ICDPIRBWMXWASN-RKCWLVDCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.55, ALogP 1.54, HBA 10, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCCC1
InChIKey: REBZZEDLLSTDTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate measured after 30 mins by [gamma-32P]-ATP based liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.15, ALogP 4.6, HBA 5, HBD 1, PSA 89.31, QED 0.41
Compound (SMILES): CCN(CC)Cc1ccc(-c2cnc(N)c(C(=O)NC[C@@](C)(O)C(F)(F)F)n2)cc1
InChIKey: QUDKWWAEPQBWLW-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.46, ALogP 2.61, HBA 6, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1Cc2cccnc2C1
InChIKey: KJPMCJKEKZQPGD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 62.09 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.59, ALogP 5.38, HBA 7, HBD 2, PSA 92.12, QED 0.32
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N1c1ncnc(N)c1C#N
InChIKey: SBZGELIJZQGBGD-LIRRHRJNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 457.93, ALogP 4.01, HBA 8, HBD 1, PSA 113.72, QED 0.49
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(OC(=O)c2cccs2)c1
InChIKey: MEAPGUVEUAEOFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 132.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.55, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: IATSQDNCRGSWGA-UDKICSLYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 614.73, ALogP 2.58, HBA 12, HBD 3, PSA 187.68, QED 0.37
Compound (SMILES): O=C(NCCCCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: OOZCAXPJGVJMCS-TXJANDSUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 518.57, ALogP 1.93, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ncc(-c3ccn[nH]3)n2n1
InChIKey: NHPCBYZJPFVBOT-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of full-length human recombinant FLAG-tagged ATR/c-Myc-tagged ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.41, ALogP 1.74, HBA 8, HBD 1, PSA 89.16, QED 0.6
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(C(F)(F)F)cc2)s1
InChIKey: LMESNLGRPUNHNQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 375.38, ALogP 4.2, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CN1CCN(C(=O)COc2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)CC1
InChIKey: XQEGAUOKYWANEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.45, ALogP 3.05, HBA 6, HBD 0, PSA 78.69, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N1CCCC1)C2
InChIKey: AGPCPYSTRMOJMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 4.34, HBA 5, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: LIGSYZCDYFTIKT-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.43, ALogP 4.86, HBA 5, HBD 1, PSA 83.21, QED 0.48
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIKey: NAGKYJATVFXZKN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in HEK293T cells by luciferase cell based assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.89, ALogP 4.64, HBA 4, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3c(F)c(F)c(c(F)c3F)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KWTLWMHGSUOSHU-KHKKPXNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 2203.46
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1cn2ccccc2n1
InChIKey: QGFZDGFJYXGLAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): COc1cncc(-c2cccc3nc([C@@H]4CC[C@H](C)N4c4nc(N)nc(N)c4C#N)n(-c4cccc(F)c4)c(=O)c23)c1
InChIKey: RLGDGKWUNBYKRD-FYSMJZIKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 563.6, ALogP 4.15, HBA 11, HBD 2, PSA 161.86, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: YGVWGBFLSMRALL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 479.58, ALogP 5.05, HBA 6, HBD 0, PSA 54.9, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: AMHWRJBEKUEFFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1438.52
Compound (SMILES): C=CC(=O)N1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1
InChIKey: STTAPQNGVRKNPQ-CQSZACIVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 151.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.93, ALogP 4.39, HBA 7, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): C[N+]1(CC(=O)O)CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIKey: JCXLKLYQJLKPPT-UHFFFAOYSA-O
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 567.71, ALogP 6.99, HBA 3, HBD 2, PSA 69.22, QED 0.2
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O
InChIKey: RZRSOLZCLWVUTL-NEPJUHHUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 397.41, ALogP 2.17, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21
InChIKey: BCVWHCZZMRYGLH-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.48, ALogP 3.05, HBA 4, HBD 2, PSA 90.01, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2F)n(C2CCS(=O)(=O)C2)n1
InChIKey: NJLNWMMMFIEHFN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 3919 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.85, ALogP 2.36, HBA 6, HBD 1, PSA 90.29, QED 0.83
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: NCQBHTMKZRMQJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to recombinant human N-terminal MBP tagged/C-terminal His-tagged human PLK3-PBD (335 to 646 residue) expressed in Escherichia coli expression system using GPLATS[pT]PKNG as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 353.46, ALogP 5.54, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIKey: XSSZBMPRNHMAKY-VJZHMDQISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.53, ALogP 4.38, HBA 5, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(C3CCOCC3)C[C@H]12
InChIKey: BDGYETAZOZBDHE-NVXWUHKLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 2.02, HBA 6, HBD 0, PSA 52.41, QED 0.83
Compound (SMILES): CN1CCCC1c1cc2cc(O)ccc2o1
InChIKey: NGISPBRYVSLHBT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.91, HBA 3, HBD 1, PSA 36.61, QED 0.8
Compound (SMILES): NC(=O)c1ccc(OCC2CCCCC2)cc1
InChIKey: MJTCIHDRDLBAGL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 233.31, ALogP 2.74, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](N)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AHZDEQHQWPPABS-YSSFQJQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.61, ALogP 3.04, HBA 7, HBD 3, PSA 131.64, QED 0.51
Compound (SMILES): CC(C)(O)[C@H]1OC2CC[C@@]3(C)[C@@](O)(CC[C@H]4C[C@]5(OCNc6ccccc65)C(=O)[C@@]43C)C2=CC1=O
InChIKey: LPWZGPBWXQYPSN-HGIHGATESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by absorbance based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.59, ALogP 3.24, HBA 7, HBD 3, PSA 105.09, QED 0.57
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C(F)(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: CCSQCFFXUWSLHY-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.44, ALogP 4.48, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): CC(C)CN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIKey: FUPVZSMPRGEENS-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.69, ALogP 5.82, HBA 5, HBD 2, PSA 79.26, QED 0.34
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(C)cc2)n1
InChIKey: KDQFYXLIEUAYIS-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CNc1nc(NCC(NC(=O)CCl)c2ccccc2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1
InChIKey: NUWMKTLXXRJCGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 32.59 nM (pChEMBL 7.489999771118164)
Descriptors: MW 457.97, ALogP 3.19, HBA 8, HBD 5, PSA 132.54, QED 0.31
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: QKEUFTAZOLHEAI-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 425.45, ALogP 5.09, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): NCCCNCCCCNCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: RPUUVOATUZVRNA-HNKWHGCMSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 591.85, ALogP 4.48, HBA 11, HBD 7, PSA 155.79, QED 0.11
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(O)c4c(ccc(F)c4OC)N[C@@H]3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: DKMVCOVCNPWGTO-CMWCKQEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig brain membrane KOP incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.51, ALogP 2.64, HBA 7, HBD 2, PSA 80.26, QED 0.42
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)/C=C/C(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MSSHYRGSWURQPK-CMDGGOBGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 483.5, ALogP 3.07, HBA 9, HBD 3, PSA 136.08, QED 0.18