lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCO)nn1
InChIKey: RFSXIPRAZZPVFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.92, ALogP 3.84, HBA 9, HBD 3, PSA 127.08, QED 0.28
Compound (SMILES): CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2ccccc2o1
InChIKey: WEFILENRRMUMNI-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.54, ALogP 5.87, HBA 6, HBD 1, PSA 83.73, QED 0.29
Compound (SMILES): Nc1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]
InChIKey: KSIQFYQTAYFXEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 216.2, ALogP 0.52, HBA 5, HBD 1, PSA 117.4, QED 0.45
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs1
InChIKey: GHZDKQBNOKFVJN-NSHDSACASA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.47, ALogP 0.21, HBA 8, HBD 6, PSA 211.57, QED 0.25
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccn(-c4ccccc4)n3)c1=O)COC2
InChIKey: PJUTZCGTXMXRLP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.39, ALogP 0.63, HBA 8, HBD 3, PSA 135.68, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1cc(C2=CCOCC2)cnc1Cl
InChIKey: PGVPPOVJVOILFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.76, ALogP 1.91, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OUAQDSRODQVGCE-MMAQKVFFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 3726.25
Compound (SMILES): CC1(C(=O)O)CCN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: VMJVFCJARTVPOG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.93, ALogP 5.03, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIKey: NSVWWWFFKLWOOA-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant full length human TrkB transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.32, ALogP 4.67, HBA 6, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O
InChIKey: FNTHJTUPRVAXFZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE using Abz-FRK(Dnp)-P-OH as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 356.23, ALogP 3.33, HBA 3, HBD 4, PSA 73.39, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC=O)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRGVGXOQWKCFDW-HYPLIVHBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 695.82, ALogP 0.96, HBA 8, HBD 7, PSA 201.85, QED 0.11
Compound (SMILES): CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: RRZDZCQQAMZZMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 442.57, ALogP 4.05, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIKey: QDZHLYBDQFZWCJ-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.46, ALogP 2.86, HBA 4, HBD 2, PSA 90.01, QED 0.76
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: SIBBAJXMEUBMDM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.58, ALogP 2.88, HBA 8, HBD 1, PSA 119.66, QED 0.57
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(C(=O)c4c(OC)cccc4N3Cc3ccccc3)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: OATYCYBMQGFTJB-PAKGBSETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-IBNtxA from mouse mu opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.63, ALogP 4.46, HBA 7, HBD 0, PSA 68.31, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccc(Cl)cc2)C3)n(C)c1=O
InChIKey: JOJMEKIQIVONGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 345.79, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(OC4CC4)ccc3c1)nn2CC1CCOCC1
InChIKey: NORRNSHOSUHRSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 3.59, HBA 8, HBD 1, PSA 100.97, QED 0.53
Compound (SMILES): CCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C
InChIKey: LMFJEFWVETVREV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.51, ALogP 4.56, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: VTXAHBUSZIDRJU-ATANMQQVSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human Gal4-fused RORalpha LBD (272 to 556 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 671.6, ALogP 5.92, HBA 5, HBD 1, PSA 100.98, QED 0.28
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc3[nH]ncc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: JNSMJDOPJIDEFF-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 497.61, ALogP 6.38, HBA 4, HBD 2, PSA 61.38, QED 0.31
Compound (SMILES): C=CC(=O)N1CCC(O)(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: MCPXHVDMIHIMOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by goat F(ab')2 anti-human IgM stimulation and measured after overnight incubation by flow cytometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.52, ALogP 3.47, HBA 7, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1
InChIKey: IEZFSMIWEFOJSW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 D277A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.32, ALogP 2.34, HBA 7, HBD 3, PSA 147.64, QED 0.32
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: DRRONPWFEYCYOF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 439.99, ALogP 4.98, HBA 4, HBD 1, PSA 48.72, QED 0.5
Compound (SMILES): Cn1c(Oc2cccc(-c3ccc(C#N)cc3)c2)cc(=O)n(O)c1=O
InChIKey: RFHPPBLTFNJLSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.32, ALogP 2.12, HBA 7, HBD 1, PSA 97.25, QED 0.74
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(Cc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: AFZIRKJTSPMVSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant full length GSK3alpha using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.47, ALogP 5.22, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): Cc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(C(Cc5c[nH]c6ccccc56)C(=O)O)C4=O)ccc3c2)cc1
InChIKey: MCMHPYLLTIIZMQ-MNDYBZJGSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant GST-tagged CDC25B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 578.72, ALogP 7.11, HBA 5, HBD 2, PSA 82.63, QED 0.15
Compound (SMILES): S=C1Sc2ccc(Cl)cc2C2=NCCN12
InChIKey: QTUPZKLWJSUPTJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) 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 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: LFGRESLGCGHUEH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.43, ALogP 4.47, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: HEDPDFHTQKEORT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human Jurkat cells assessed as reduction in IFN-alpha stimulated JAK1 phosphorylation by caspase3/7 reagent-based Western blot analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.85, ALogP 3.45, HBA 6, HBD 2, PSA 110.69, QED 0.62
Compound (SMILES): O=C(NCc1ncccc1Cl)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: UNTFICNNARKOSE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 423.91, ALogP 2.57, HBA 6, HBD 3, PSA 100.52, QED 0.36
Compound (SMILES): O=C(O)c1cc(Br)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1
InChIKey: YXHFIUGXWNQROS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.27, ALogP 5.48, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HAZPAMUWUHDPDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at RLuc8-fused human D3R Y365A mutant expressed in HEK293 cells co-expressing N-terminal Venus-tagged beta-arrestin2 and GRK3 assessed as induction of beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.46, ALogP 3.01, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): CCCCN(c1nc2cc(NC(C)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JEZROQYOPGEECH-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.59, ALogP 6, HBA 7, HBD 2, PSA 112.83, QED 0.26
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: NGIAQVIDFYSWAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 1.67, HBA 9, HBD 0, PSA 103.03, QED 0.53
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: YLLYWESWXSAFKQ-ZIEHKDSXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 538.03, ALogP 3.22, HBA 10, HBD 4, PSA 125.55, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: ZFRFYTQLMOGNEY-ZXYASIKESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 631.76, ALogP 5.67, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: SAXBSCKNEMJORC-GEEUVROYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 548.69, ALogP 5.02, HBA 5, HBD 3, PSA 108.55, QED 0.3
Compound (SMILES): C#CCOc1ccc(Br)cc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: YHDICWOVAPWQEH-UDWIEESQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 407.29, ALogP 2.73, HBA 4, HBD 1, PSA 81.75, QED 0.59
Compound (SMILES): Cc1nc2cc(Nc3cc(NC4CCN(c5ccc(C#N)cn5)CC4)c(C(N)=O)cn3)ccc2o1
InChIKey: RKWQODWBHNEEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.52, ALogP 3.72, HBA 9, HBD 3, PSA 145.99, QED 0.39
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(F)c(F)c1OC
InChIKey: YJELMXAGNJWBFO-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.36, ALogP 3.75, HBA 6, HBD 3, PSA 88.17, QED 0.58
Compound (SMILES): CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: XFEVUYIVNQYKSO-IECVIRLLSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 238.26, ALogP 0.07, HBA 5, HBD 2, PSA 53.85, QED 0.68
Compound (SMILES): NC(=O)CNC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BKCCBMUKRJSSII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
InChIKey: QZHZIDHAIVAHMD-SMDDNHRTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.52, ALogP 2.26, HBA 9, HBD 2, PSA 112.29, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YTVPHUOIOAOYGF-NIIWIZIZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 3890.41
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(OC(C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: KZGIESPBRAINHO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mins by sandwich ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.47, ALogP 3.2, HBA 7, HBD 1, PSA 98.16, QED 0.5
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: MWMYCVZMLJHCIH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human TrkA expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.45, ALogP 4.76, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: HVIGNZUDBVLTLU-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 494.51, ALogP 3.07, HBA 9, HBD 1, PSA 102.99, QED 0.42
Compound (SMILES): CN[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: XENVYAWQKKAWML-JAPLIAJXSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 962.08, ALogP -2.27, HBA 13, HBD 14, PSA 389.27, QED 0.02
Compound (SMILES): Nc1cc(SCc2ccccc2F)c2nn[nH]c2n1
InChIKey: JMLWUWYLBNAXLU-UHFFFAOYSA-N
Target: Eosinophil peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P11678
Assay: Inhibition of human EPX bromination activity assessed as reduction in H2O2 catalyzed 3-bromo tyrosine formation from tyrosine and potassium bromide preincubated for 10 mins followed by tyrosine/potassium bromide/H2O2 addition measured after 15 mins by RP-UPLC analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 275.31, ALogP 2.37, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OCCF)C[C@H]3N(C)CC2.Cl
InChIKey: IVSKCQMDWOVGBG-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 327.4, ALogP 3.8, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc(OC)c1OC
InChIKey: ZVNUQVQHRWHRQA-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 cell membranes by radioligand competition assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 393.4, ALogP 2.16, HBA 9, HBD 1, PSA 105.9, QED 0.55
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: GQSZWOLSFLBCNU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 (unknown origin) using H1F1-alpha CODD as substrate
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.5, ALogP 3.18, HBA 5, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): CCCNNC(=O)c1cccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)c1
InChIKey: XWDIWEIGCUIFRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 micro plate reader analysis
Measurement: IC50 = 2524 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.61, ALogP 5.1, HBA 4, HBD 3, PSA 86.46, QED 0.3
Compound (SMILES): O=c1[nH]cc(Cl)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: HVJIWBVMMZRJNS-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 428.81, ALogP 2.72, HBA 7, HBD 3, PSA 117.69, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C[Te]c2ccc3ccccc3c2)cc1
InChIKey: KMTRVILICSAYCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 424.98
Compound (SMILES): CCOc1ccc(CN2CCCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: YIOASLYSFGWMAA-JIDHJSLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.6, ALogP 3.58, HBA 5, HBD 3, PSA 87.82, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1
InChIKey: GZJKGWRWCBDNPT-WBVHZDCISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 374.42, ALogP 1.6, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)c(C)c1
InChIKey: QKBGNVCABCTNCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human full-length GST-tagged TTK expressed in baculovirus expression system measured after 60 mins by LanthaScreen assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.43, ALogP 3.31, HBA 7, HBD 1, PSA 73.97, QED 0.78
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(N)c3)cc2)c1
InChIKey: PJISZTIOUZPTEW-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of C-terminal 4His-tagged CYP2D6 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 347.42, ALogP 3.83, HBA 4, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): C[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: OHPHZNJGEVSWMX-LBPRGKRZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 10276 nM (pChEMBL 4.989999771118164)
Descriptors: MW 393.92, ALogP 4.77, HBA 5, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): Cc1cccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: XIIQHMZCKCZFDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.1, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cc2cn[nH]c2cc1-c1ccc(F)c2c(N)c(C(N)=O)cnc12
InChIKey: RFCJOYPMBVRHBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Z'-lyte-labelled tyr-4 peptide as substrate measured after 1 hr by FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.34, ALogP 2.61, HBA 5, HBD 3, PSA 119.91, QED 0.52
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: WSOYYBRZDOKCSB-LBPRGKRZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: scintillation proximity assay (SPA): Test A1 and A2: In order to identify binding to the human MR LBD a scintillation proximity assay (SPA) was adapted to the 384-well format. The MR-LBD (amino acids T729-K985) was expressed as N-terminal fusion with maltose binding protein in Hi5 insect cells by co-infection with recombinant MBP-MR LBD and P23 baculoviruses and crude protein lysate was used in the assay. Tritiated aldosterone is used as the ligand to generate the scintillation signal when brought into proximity of the scintillation (SPA) bead by binding to the MR LBD and test compound affinity (in IC50 values) is defined as the concentration to decrease tritiated aldosterone binding to the MR LBD by 50%.Briefly, in Test A1 the assay was run in 384 well format in 10 mM Tris-HCl, pH 7.5, 0.5 mM EDTA 20 mM NaMoO4, 0.1 mM DTT and 10% glycerol at rt. Compounds were tested in a 7 (Test A1) or 10 (Test A2) concentration response curve ranging from 10 nM to 10 μM (Test A1) or 1 nM to 37 μM (Test A2). Compounds were spotted at the bottom of a well of a 384-well PE Opti-Plate to yield final DMSO concentrations in the assay of 2%. Pre-made MBP-MR/P23 lysate: 3H-aldosterone mix (final assay concentration 7 μg/mL MBP-MR LBD/P23 lysate; 5 nM aldosterone) was added onto the top of the spotted compound and preincubated for 1 h at RT. After 1 h an equal volume anti-rabbit SPA beads (Test A1) or Imaging beads (Test A2) coupled with rabbit anti-MBP were added to the assay mixture and incubated for 3 hrs (Test A1) or >8 h (Test A2) at rt. The inhibition of the scintillation signal by displacement of the bound 3H-aldosterone by test compounds is measured by scintillation counting using a Microbeta Trilux (Wallac) (Test A1) or a by CCD camera detection using a LEADseeker (PerkinElmer) (Test A2).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.35, ALogP 1.44, HBA 5, HBD 2, PSA 110.96, QED 0.83
Compound (SMILES): O=Cc1cccc(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: NVNIDGYSZZAEON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 3.25, HBA 8, HBD 0, PSA 96.45, QED 0.24
Compound (SMILES): CCCN(CC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: AYRRLROSQLYUTL-WPDLWGESSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (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 micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.59, ALogP 4.58, HBA 3, HBD 3, PSA 60.16, QED 0.24
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: AUMCYBWLZBTQLN-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as decrease in forskolin-stimulated cAMP levels after 30 mins
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 402.53, ALogP 4.6, HBA 5, HBD 2, PSA 75.99, QED 0.41
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: DHGPQRLBRWSFCA-BEKVYINCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in HEK cells assessed as increase in calcium release in cytosol by measuring fluorescence signal by Mag-Fluo4 dye based assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 420.09, ALogP -2.87, HBA 9, HBD 8, PSA 249.97, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: RUGZUJWEVYDLKD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 542.51, ALogP 5.44, HBA 5, HBD 2, PSA 60.08, QED 0.26
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N
InChIKey: HNONCNSCKGVMAR-BBATYDOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.34, ALogP 3.66, HBA 6, HBD 2, PSA 92.95, QED 0.64
Compound (SMILES): Cc1c(-c2cncc(F)c2)ccc2c1CCNC2=O
InChIKey: ZFWXPQUBWGSCOX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 256.28, ALogP 2.48, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-ODXRWUIZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated luciferase activity after 4.5 hrs by luminescence assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1706.04
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(SC2CCCCC2)cc1Cl
InChIKey: JUVRPCRQYSAHSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.96, ALogP 2.52, HBA 5, HBD 3, PSA 109.49, QED 0.6
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCN12
InChIKey: KZIZEDNFZLTFGR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc(Br)[nH]4)o3)c12
InChIKey: KKRMILJOOIDRQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1O.O=C(O)C(F)(F)F
InChIKey: MTPLPYUPPUKOPG-BQAIUKQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat Mu-type opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 404.51, ALogP 3.49, HBA 4, HBD 4, PSA 95.58, QED 0.48
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIKey: UODZPFZHXUXNPW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) expressed in Baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.45, ALogP 3.32, HBA 5, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIKey: AYAYNILHZVAVDH-YSMPRRRNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 3.9, HBA 9, HBD 0, PSA 101.17, QED 0.45
Compound (SMILES): CN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1cccnc1
InChIKey: ZQRAJQXGAQNQED-JULQROHOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIKey: KNBRONAEQNUZRY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 443.53, ALogP 4.83, HBA 7, HBD 2, PSA 80.55, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IBQWAPRWALYKBM-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Tyr mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 604.71, ALogP -0.27, HBA 8, HBD 5, PSA 179.8, QED 0.18
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(F)c2)CC1
InChIKey: ZOPXFORFWFSWGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 287.33, ALogP 3.36, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): O=C(Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1
InChIKey: KBTLQCNLMSTKOK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 359.35, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: ZBVCLZMNYXJVMV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.44, ALogP 2.39, HBA 6, HBD 3, PSA 108.73, QED 0.37
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)nc2)cc1
InChIKey: WXLGXMLWEIXZHQ-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Tracer Red binding to human ERG expressed in membranes by fluorescence polarization assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 392.43, ALogP 2.79, HBA 4, HBD 2, PSA 57.26, QED 0.82
Compound (SMILES): COC[C@@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCCCOC4=O)c(C=O)nc32)ncc1C#N
InChIKey: KKJMPXBLFLQRJJ-QGZVFWFLSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.58, ALogP 3.32, HBA 9, HBD 2, PSA 149.78, QED 0.5
Compound (SMILES): COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WZYKETQNVWSQLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 418.58, ALogP 5.96, HBA 4, HBD 1, PSA 43.38, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1
InChIKey: VDTITZXGIABRLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 10925 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.39, ALogP 3.69, HBA 3, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: ZMYXCQOKPQVAIY-HNNXBMFYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant FGFR3 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.54, ALogP 4.17, HBA 7, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21
InChIKey: TVISMJDQTRLBBY-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 >= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.5, ALogP 3.02, HBA 6, HBD 2, PSA 99.69, QED 0.69