lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2cc(C(=O)c3nccs3)c3ccccc32)cc1
InChIKey: UKCXVSBMMYPENO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]TCDD from mouse AhR expressed in mouse Hepa1c1c7 cells cytosol incubated for 2 hrs by competitive radioligand binding assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.43, ALogP 4.39, HBA 5, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cc2ncco2)cc1
InChIKey: ZFDUUKDPMYPLMD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 477.61, ALogP 4.8, HBA 8, HBD 1, PSA 111.39, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VYGYJNMISLXVOC-DOUCWQNDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against TGR5 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.78, ALogP 6.29, HBA 3, HBD 3, PSA 86.63, QED 0.41
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RNPFZSNLWOSMIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 607.04, ALogP 7.6, HBA 6, HBD 4, PSA 104.1, QED 0.13
Compound (SMILES): N#Cc1ccc2c(c1)OCCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VWXCQCAVLRAQIE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.41, ALogP 4.43, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): O=C(c1ccco1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: KFNBRURSYGJOHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 406.5, ALogP 4.77, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)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: HJZVUTWIGFSFAU-FYWFTIDTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1690.89
Compound (SMILES): O=c1[nH]cc(CCc2ccc3ncccc3c2)[nH]c1=O
InChIKey: BPUPUNPLSNHPCK-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.29, ALogP 1.4, HBA 3, HBD 2, PSA 78.61, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](n2cc(CO)nn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AKJXZRVRLGIUGZ-LUEXPKKASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 712.78, ALogP 5.3, HBA 11, HBD 3, PSA 174.21, QED 0.21
Compound (SMILES): CC1(C)CC1C(=O)Nc1nc2cc(Oc3ccc(F)c(NC(=O)Cc4cccc(OC(F)(F)F)c4)c3)c(F)cc2s1
InChIKey: ZUJICRJBVQBLHH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant human wild type partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 591.56, ALogP 7.43, HBA 6, HBD 2, PSA 89.55, QED 0.21
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(/C=C/[N+](=O)[O-])c1
InChIKey: DKECEPHCYVFFOW-VQHVLOKHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 269.26, ALogP 2.58, HBA 4, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1OCCN1CCNCC1
InChIKey: URLSFBBPBZDSKS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 1.25, HBA 5, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1
InChIKey: QVPHYLGGPUFPEQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild-type FGFR2 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 581.51, ALogP 5.89, HBA 10, HBD 2, PSA 100.56, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIKey: WSZZLVNYBNWVDL-INIZCTEOSA-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 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 411.42, ALogP 4.36, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)nc1
InChIKey: CKJVOQAEXQOUNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 606.66, ALogP 6.45, HBA 7, HBD 2, PSA 115.35, QED 0.2
Compound (SMILES): Cn1nccc1-c1cnc(N)c2c1CCN(C1CCCCC1)C2=O
InChIKey: COAPRSZXUXRWHA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 7763 nM (pChEMBL 5.110000133514404)
Descriptors: MW 325.42, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2F)n1
InChIKey: DQFXWKVASMNKLV-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 554.89, ALogP 2.44, HBA 10, HBD 3, PSA 131.34, QED 0.25
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)nc2)C2CCN(C)CC2)cc1
InChIKey: NLNJPUVDBXPERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 428.55, ALogP 4.06, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CC(C)c1c(-c2ccnc(C(F)(F)F)c2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: AQGAQCUFGPSJCB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.45, ALogP 5.84, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@@H]4CCOC4)nn23)c1
InChIKey: ZZWQREKFRLSPQU-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.46, ALogP 2.32, HBA 8, HBD 1, PSA 95.57, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)c1
InChIKey: PCBKRGDPGXQWHV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 389.42, ALogP 4.53, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: XURPJONKVFTNBY-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 499.59, ALogP 4.85, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccco4)cn3)ncc2Cl)c1
InChIKey: ZPXVVWBRFQBCJI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.81, ALogP 6.29, HBA 6, HBD 2, PSA 75.87, QED 0.39
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C3CC3)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: WPQVOYLMQKBLGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 652.22, ALogP 6.74, HBA 10, HBD 1, PSA 107.81, QED 0.26
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccc[n+]2[O-])CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: ZYROPHDCLDVMMH-NEEKEDPPSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 730.73, ALogP 5.36, HBA 8, HBD 1, PSA 109.49, QED 0.17
Compound (SMILES): Cn1cc(Nc2nc(NC3(C)CC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: JFENAOLGJWVSCK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.39, ALogP 2.53, HBA 8, HBD 2, PSA 104.34, QED 0.74
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N
InChIKey: WALAECWNQSIPAM-SJCJKPOMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.93, ALogP 2.99, HBA 10, HBD 2, PSA 152.63, QED 0.46
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KMINHKPRVBVGTB-GOAMFRDGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 793.92, ALogP 4.16, HBA 6, HBD 4, PSA 165.22, QED 0.17
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(-c3ccno3)c2)ccn1
InChIKey: MDBWZAGCBGPXST-KRWDZBQOSA-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 410.47, ALogP 4.33, HBA 7, HBD 2, PSA 112.5, QED 0.57
Compound (SMILES): CC[Si](C)(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QJWKWXCDGBCZSA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.37
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(OC)c(OC)c4)cc23)C1
InChIKey: IYRCVMXWPLHVMY-AWEZNQCLSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.52, ALogP 3.8, HBA 7, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(CCc1ccccc1)Cc1ccccc1
InChIKey: WAYUODJKGLZQFI-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 470.59, ALogP 5.37, HBA 3, HBD 1, PSA 66.48, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cc1F
InChIKey: FVCQZDADSCVUOD-QGZVFWFLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.58, ALogP 4.79, HBA 4, HBD 1, PSA 62.46, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Br)cc2)n(C2CCS(=O)(=O)C2)n1
InChIKey: XPFVAGIHKLBHBE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.31, ALogP 2.33, HBA 6, HBD 1, PSA 90.29, QED 0.79
Compound (SMILES): CCc1cc2ncc(CN3C[C@@H]4C[C@H]3CN4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O
InChIKey: CEJMJSUDCBTVDD-ROUUACIJSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.5, ALogP 1.7, HBA 6, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1F
InChIKey: RKMDRKRDEJNITB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 441.8, ALogP 5.46, HBA 6, HBD 1, PSA 107.5, QED 0.33
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccccc3S(C)(=O)=O)n[nH]2)C1
InChIKey: XLKQEANBUUJYHI-GOEBONIOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of NanoLuc-fused CDK2 (unknown origin) expressed in 293-NB2 cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.55, ALogP 2.77, HBA 6, HBD 3, PSA 130.25, QED 0.6
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(C)c1.Cl
InChIKey: VZIOAPCYEDLAAN-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 310.83, ALogP 4.67, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3ncccn3)c3ccccc3n2)c1
InChIKey: CEDIAVUISYTDCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) in human NCI-H1975 cell
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.37, ALogP 3.28, HBA 7, HBD 2, PSA 107.61, QED 0.58
Compound (SMILES): Cc1ccc(C[C@@H](NC(=O)Cc2ccccc2)B(O)O)cc1C
InChIKey: KIEVZOTYTPVHCW-QGZVFWFLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.19
Compound (SMILES): Br.Fc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCCCN1CCOCC1
InChIKey: OFXKPOFBKPYJJU-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of human recombinant GLS-2 by measuring glutamate production incubated for 1 hr by fluorescence based multimode plate reader method
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 475.59, ALogP 5.56, HBA 6, HBD 1, PSA 58.97, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NNCCC(=O)c2ccccc2)cc1
InChIKey: GUBBLYPUWQFMMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 319.39, ALogP 1.52, HBA 5, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LKGBPIGPMZZXRO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.37, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VRVDYUWSVHOTGX-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 897.09, ALogP 5.44, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BLKMQORFEGZMPK-ZPBGSLHZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 698.87, ALogP 2.24, HBA 7, HBD 5, PSA 171.96, QED 0.14
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(O)c1
InChIKey: ZPULEGGSRCNANN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 31.39 nM (pChEMBL 7.5)
Descriptors: MW 306.52
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCC(=O)NO)c4)nc3c2)c1
InChIKey: ZVGUJQCUVQDHDC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 502.58, ALogP 4.34, HBA 9, HBD 2, PSA 114.63, QED 0.23
Compound (SMILES): COc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: CXYVYGXMFQSTKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.69, ALogP 4.45, HBA 6, HBD 1, PSA 98.56, QED 0.44
Compound (SMILES): Cn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2c[nH]cn2)c2ccccc21
InChIKey: IRRZWWOOMULOIA-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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 492.55, ALogP 5.52, HBA 5, HBD 1, PSA 64.32, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: RYJNFZHRIUROTH-MQTGOYKESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of mouse recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by by inhibitor screening ELISA assay pair kit method
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1598.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: XJAJDOWMQVDEOT-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 619.05, ALogP 7.33, HBA 6, HBD 2, PSA 86.52, QED 0.22
Compound (SMILES): Cc1nc(CN2CCC(OCc3ccc(F)c(F)c3)CC2)c2ccccn12
InChIKey: ICHQZOZDZUGUJC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 371.43, ALogP 4.1, HBA 4, HBD 0, PSA 29.77, QED 0.68
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ccsc12
InChIKey: QLKDLZBJSBFRQN-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 = 24670 nM (pChEMBL 4.610000133514404)
Descriptors: MW 367.45, ALogP 4.05, HBA 6, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
InChIKey: PMFPCFLSCIWUQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 695.6, ALogP 5.92, HBA 11, HBD 2, PSA 117.63, QED 0.19
Compound (SMILES): N=C(N)NCCCCCN(CCCN)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: DDMCCWMSVOANNB-OWCBBSPXSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 450.55, ALogP -1.67, HBA 11, HBD 7, PSA 210.47, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2C1CC1
InChIKey: PTTYLVHOLQBZIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 565.46, ALogP 6.9, HBA 7, HBD 2, PSA 94.48, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc(C3=NO[C@@](CC(=O)O)(C(=O)O)C3)c2)cc1
InChIKey: KVQMAUMDMPEQBA-FQEVSTJZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 426.39, ALogP 1.63, HBA 7, HBD 5, PSA 184.39, QED 0.19
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCNC(=O)OCC3C4CCc5nnn(CC(=O)N6CCCC[C@H]6C6(O)CN(C(=O)c7ccc(F)c(F)c7Nc7ccc(I)cc7F)C6)c5CCC43)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: ULKFOTUQRDIPQX-VKZYZYTJSA-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 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 3266.49
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Nc2ncccn2)c1
InChIKey: OSLJPSJNRQYOGQ-VMPITWQZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.24, ALogP 2.47, HBA 5, HBD 1, PSA 80.95, QED 0.66
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1cnc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1CC2
InChIKey: VNZGLGVAMVOINS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 477.12 nM (pChEMBL 6.320000171661377)
Descriptors: MW 524.36, ALogP 6.48, HBA 7, HBD 1, PSA 107.57, QED 0.31
Compound (SMILES): CC12CC3CC(NC(=O)NC4CCN(C(=O)C5CCOCC5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: TYPYJBHGRSATKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.64, ALogP 4.31, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIKey: DKCAHMDAWGVHSL-CRAIPNDOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to human full length BTK C481S mutation (M1 to S659 residues ) expressed in mammalian expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.92, ALogP 4, HBA 6, HBD 3, PSA 98.83, QED 0.48
Compound (SMILES): O=P([O-])(OC1=Cc2c(Cl)cccc2Sc2ccccc21)OC1=Cc2c(Cl)cccc2Sc2ccccc21.[Na+]
InChIKey: JFIDCMUEKCPJLL-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells assessed as reversal of 6-OAU induced inhibition of forskolin induced intracellular cAMP production
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 583.45, ALogP 9.75, HBA 5, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCNCC4)cc3n2)c(OCc2ccccc2)c1
InChIKey: ABSIADNCEKEGEZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.51, ALogP 4, HBA 6, HBD 1, PSA 51.03, QED 0.52
Compound (SMILES): O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(OCC3CC3)cc(F)c12
InChIKey: NKZDEFKPZSLQRF-MQMHXKEQSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Enzymatic Inhibition Assay: Enzymatic inhibition of PARP14 was measured using a dissociation-enhanced lanthanide fluorescence immunoassay (DELFIA) monitoring the auto-modification of PARP14 by biotinylated nicotinamide adenine dinucleotide (biotin-NAD). 1 μL of a dose response curve of each test compound was spotted in 384-well nickel-coated white microplates (Thermo) using a Mosquito (TTP Labtech). Reactions were performed in a 50 μL volume by adding 40 μL of PARP14 in assay buffer (20 mM HEPES pH==8, 100 mM NaCl, 0.1% bovine serum albumin, 2 mM DTT and 0.002%0 Tween20), incubating with test compound at 25° C. for 30 min, then adding 10 μL of biotin-NAD (Biolog). The final concentrations of PARP14 and biotin-NAD are 50 nM and 3 μM, respectively. Reactions proceeded at 25° C. for 3 h, then were quenched with 5 μL of 10 mM unmodified nicotinamide adenine dinucleotide (Sigma-Aldrich). The quenched reactions were washed 3 times with 100 μL of TBST wash buffer (50 mM Tris-HCl, 150 mM NaCl and 0.1% Tween20). Next, to the washed and dried plate was added 25 μL of DELFIA Europium-N1 streptavidin (Perkin Elmer) diluted in DELFIA assay buffer (Perkin Elmer). After a 30 min incubation at 25° C., the plate was washed 5 times with TBST wash buffer. Finally, 25 μL of DELFIA enhancement solution was added. After a 5 min incubation the plate was read on an Envision platereader equipped with a LANCE/DELFIA top mirror (Perkin Elmer) using excitation of 340 nm and emission of 615 nm to measure the amount of Europium present in each well, informing on the amount of biotin-NAD that was transferred in the automodification reaction.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 378.47, ALogP 3.39, HBA 5, HBD 2, PSA 75.21, QED 0.81
Compound (SMILES): CCN(CC)CC.O=C1CC(=O)N(c2ccnc(-c3noc(=S)[nH]3)c2)c2ccc3ccccc3c2N1
InChIKey: MTKQIUDYZPMMBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 dopamine receptor
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 403.42, ALogP 3.95, HBA 6, HBD 2, PSA 104.12, QED 0.39
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: VCYRUNVVOCCZGA-QKDODKLFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.69, ALogP 3.6, HBA 5, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)c5nccn45)CC3)cc2[nH]c1=O
InChIKey: JHBYKLGSLRTFEJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 445.53, ALogP 1.81, HBA 7, HBD 2, PSA 98.63, QED 0.49
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Br)n4n3)CC2)n1
InChIKey: UEMGSIWMEYAJDW-AOOOYVTPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 in human MCF7 cells assessed as MALT1 mediated cleavage of human A20 in cytosol by fluorescence microscopy
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 457.26, ALogP 3.53, HBA 8, HBD 2, PSA 92.92, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccco1
InChIKey: SCOBQUKCPDSHPB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 231.28, ALogP 2.7, HBA 4, HBD 0, PSA 35.14, QED 0.68
Compound (SMILES): O=C(O)c1cccc(-c2cc(C(=O)O)ncc2C(=O)O)c1
InChIKey: NBVHLJGGHJLTGM-UHFFFAOYSA-N
Target: D-dopachrome decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P30046
Assay: Inhibition of DDT (unknown origin) expressed in Escherichia coli by absorbance based analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 287.23, ALogP 1.84, HBA 4, HBD 3, PSA 124.79, QED 0.78
Compound (SMILES): COc1ccccc1Cc1nnc(Cc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: GGWUMADKGYJTJD-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 426.52, ALogP 4.31, HBA 5, HBD 2, PSA 84.41, QED 0.37
Compound (SMILES): Cc1ccc(C)c(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c1
InChIKey: KAEULNCNLILYLK-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Cc1nc(CN2CCC(OCc3cccc(C(F)(F)F)c3)CC2)c2ccccn12
InChIKey: BZGSLTDGENGQJF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 896.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.45, ALogP 4.84, HBA 4, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): CN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: SURDAOBSMMRZNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 477.33, ALogP 3.49, HBA 6, HBD 2, PSA 94.22, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: PULFMADOYPSNKC-LQKSKDIESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to GLP-1 receptor (unknown origin) assessed as equlibrium constant by surface plasmon resonance analysis
Measurement: Kd = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 4396.11
Compound (SMILES): Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1
InChIKey: QJJAWWTXNFNKHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.38, ALogP 5.75, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCO)cs2)cc1
InChIKey: JWJVJGSCIVXURC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 343.39, ALogP 0.68, HBA 8, HBD 3, PSA 131.61, QED 0.66
Compound (SMILES): Cc1cc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)ccc1F
InChIKey: WBRNCCCAMDWHOK-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.44, ALogP 3.96, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccccc1F
InChIKey: ZIOFMQVJOFSLSH-VXNVDRBHSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 151.18, ALogP 1.64, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1
InChIKey: VMYWWZSAUHYHKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.57, ALogP 3.22, HBA 7, HBD 0, PSA 68.09, QED 0.61
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(/C=C/C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: VXVJYUDHNXUFIO-NWMLYGLHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin)
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 575.09, ALogP 5.02, HBA 8, HBD 3, PSA 121.5, QED 0.16
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(C(C)C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: RNMRIHXKYLBYEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 477.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 666.29, ALogP 6.04, HBA 10, HBD 1, PSA 95.83, QED 0.23
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc24)C3)CC1
InChIKey: CDXLDQFDGMGLBD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 480.07, ALogP 4.06, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(CNc1ccc(F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: QVBGPENLPOKABU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 564.5, ALogP 6.63, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): CCCCN[C@H](CNCCC1CCCCCC1)Cc1c[nH]c2ccccc12
InChIKey: PEEBEGVGFMFKQC-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 369.6, ALogP 5.42, HBA 2, HBD 3, PSA 39.85, QED 0.37
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(CCO)CC4)cc1c23
InChIKey: CSYOPCOOJYZQHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 2.83, HBA 6, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): COCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIKey: NBMQTQKDSJIHLY-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 313.18, ALogP 3.01, HBA 2, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3)nc3[nH]ncc23)n[nH]1
InChIKey: QSMMSVQLDJVETH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 1961.1 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.36, ALogP 2.74, HBA 6, HBD 4, PSA 107.2, QED 0.45
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(C)O)cc(-c4cnn(C5CC5)c4)c3F)c2c1
InChIKey: KKCORLIQMAQULG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.51, ALogP 4.79, HBA 7, HBD 2, PSA 97.86, QED 0.37
Compound (SMILES): CC1(C)COc2ccc(F)cc2C1=O
InChIKey: MHDYBKNTTRNOQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 194.21, ALogP 2.43, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: MGFNEEXJTRPKKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.54, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CSCc2ccc(cc2)CSC1(C)C
InChIKey: SAYNLXAIIPDZPE-SIXPOYHZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1135.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FVGJSILAVLVMDR-WRWYXSBISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 2676.17
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: ZZEWLUKGFOHQPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) incubated for 35 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 965.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 855.88, ALogP 4.23, HBA 13, HBD 6, PSA 202.26, QED 0.06