lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4C[C@@H](F)[C@H](F)C4)c3)c2c1
InChIKey: PMQVEEZRJCKTIY-HZPDHXFCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells after 90 mins by Western blot analysis
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.39, ALogP 3.91, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): COC(=O)c1ccc(OCCCN2CCOCC2)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: SUWQBHNNQMVQBM-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 562.71, ALogP 5.06, HBA 7, HBD 1, PSA 86.33, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)CN3CCCC4=C3C(=O)N(C3CC3)C4=O)nn2)cn1
InChIKey: AWFKDFGAFDJYLS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.46, ALogP 1.67, HBA 7, HBD 1, PSA 108.39, QED 0.74
Compound (SMILES): O=C(NN1C(=O)c2ccccc2C1=O)c1ccccc1O
InChIKey: MANIVYIOWWWTCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 130.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 282.25, ALogP 1.33, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC(=O)C4=CCC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MLDXUANBJWSMDT-JPKYEYPISA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of full-length human 11beta-HSD2 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 9582 nM (pChEMBL 5.019999980926514)
Descriptors: MW 330.51, ALogP 4.91, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: SKURHCCLIBABGC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.74, ALogP 3.86, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3cccc(F)c3)c12
InChIKey: OWBRYIBDGOHENC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.24, ALogP 2.22, HBA 4, HBD 2, PSA 91.38, QED 0.7
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: VJFMIBISXQANRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.67, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: GZHGEFUQXXTRLU-NWEVKDEFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 876.14, ALogP 4.79, HBA 8, HBD 4, PSA 169.91, QED 0.15
Compound (SMILES): Nc1n[nH]c(N2CCC(CNC(=O)c3ccc(Br)cc3)CC2)n1
InChIKey: MVOJJFRTLALKAJ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.8, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): COc1cccc2c1CC(C[N+](C)(C)C)CC2.O=C[O-]
InChIKey: DJNXGMBYFGFMQT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.36, ALogP 2.51, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CNCCCc1cccc(CCc2cc(C)cc(N)n2)c1
InChIKey: CUTMJYPBBFYFJH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 283.42, ALogP 2.91, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2[nH]ccc12
InChIKey: GFXJPWQHPZNCGC-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 418.46, ALogP 2.51, HBA 7, HBD 4, PSA 123.85, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: QAFQMNLZLZDYJW-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 635.79, ALogP 3.51, HBA 7, HBD 2, PSA 128.36, QED 0.22
Compound (SMILES): CC(C)C[C@H]1C[C@@H](Nc2cnn(C)c(=O)c2Cl)CN(C)C1
InChIKey: PYCNZAAZGQDRJG-NWDGAFQWSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of biotinylated small molecule ligand from His/FLAG-tagged PCAF bromodomain (719 to 832 residues) (unknown origin) after 15 mins by AlphaLisa method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.85, ALogP 2.21, HBA 5, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc4ccccc4c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: UPRBEZUZBRFEOC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 407.42, ALogP 3.85, HBA 5, HBD 0, PSA 63.39, QED 0.51
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CNCCO)cc2)c1
InChIKey: YBBIVPIUIQVWRS-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 425.55, ALogP 3.63, HBA 5, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)cc1
InChIKey: PQJDFMZZGYKNAE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 380.81, ALogP 3.53, HBA 6, HBD 0, PSA 82.81, QED 0.51
Compound (SMILES): Cc1cn(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: OMVGYHOHWPHOAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 3.78, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: PHSVYUSBYGMFRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 466.94, ALogP 4.86, HBA 5, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc21
InChIKey: COVNONZQYCHIJS-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCC(F)(F)F)C1
InChIKey: VUOSLPBNXHPSJG-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.39, ALogP 1.8, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc(-n3c(-c4ccccc4)nc4cc(Cl)ccc4c3=O)s2)cc1
InChIKey: IEKNZXAZPJJHMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 446.92, ALogP 5.23, HBA 7, HBD 0, PSA 69.9, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: BBDRZDOHJWSVTN-GVLRDWILSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 971.26, ALogP -0.18, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CC(C)C)c(=O)[nH]c3=O)N2)c1
InChIKey: WUSQUKNNIKUUSM-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.37, ALogP 3.39, HBA 6, HBD 2, PSA 88.48, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: KLUDLGFSALZPCS-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 541.65, ALogP 4.42, HBA 5, HBD 5, PSA 138.34, QED 0.13
Compound (SMILES): COc1ccc(OCC2c3ccc(N(C)C(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: KAMIAEQTOQDAMU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.02, ALogP 6.01, HBA 4, HBD 0, PSA 42.01, QED 0.42
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: UFNWIBYSOUCSGW-CNXVDZONSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1027.37
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)o1
InChIKey: GSUNXGUAGUHCBD-TWLCBMPQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 572.42, ALogP 5.71, HBA 5, HBD 4, PSA 120.67, QED 0.32
Compound (SMILES): COc1ccc(CCC2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: SYCNASBLVBRVFX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.69, ALogP 6.88, HBA 4, HBD 1, PSA 71.16, QED 0.21
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(F)c(F)c(F)c(F)c4F)oc23)[C@H](O)C1
InChIKey: DGSZFJJTBGMXJM-FLPPUKGPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 483.39, ALogP 3.85, HBA 6, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): [O-][S+](Cc1nc(C(F)(F)F)no1)C(c1ccccc1)c1ccccc1
InChIKey: JGLPDUKBODWHIN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]MPP+ at human NET expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 3 min by liquid scintillation counting
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 366.36, ALogP 4.13, HBA 4, HBD 0, PSA 61.98, QED 0.64
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)ccc3C)cc1CC2
InChIKey: OVXKUCHSSUSBPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 453.54, ALogP 4.78, HBA 4, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: NOLFQBKTECYKHP-IUODEOHRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 357.41, ALogP 2.03, HBA 5, HBD 2, PSA 103.54, QED 0.79
Compound (SMILES): Cc1nc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)no1
InChIKey: BINMIFARNCTJDS-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.43, ALogP 1.58, HBA 9, HBD 1, PSA 136.09, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3c(Cl)cccc3c2=O)c1
InChIKey: LRUDOCFWLJYLRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): N=C1C(c2ccccc2)=Nc2ccccc21
InChIKey: ZQMAICYNJSHFAG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 206.25, ALogP 3.19, HBA 2, HBD 1, PSA 36.21, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: GZAPESRDDBKQIW-NRVYVHGTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 869, ALogP -1.47, HBA 9, HBD 10, PSA 306.9, QED 0.06
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2=O
InChIKey: QZEQIKIXOMIHER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.55, ALogP 3.11, HBA 7, HBD 0, PSA 58.44, QED 0.65
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCN(C)C)c(C)c1
InChIKey: PVNDGPVAGMGTLC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 383.58, ALogP 5.84, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: LZYBXMVVYNUQIT-WNHURHGCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 582.66, ALogP -0.73, HBA 10, HBD 7, PSA 201.7, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: JIEXAWZNKMHLBP-NXVVXOECSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.49, ALogP 1.37, HBA 8, HBD 3, PSA 173.86, QED 0.33
Compound (SMILES): COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: YVYVHDARDZKFHG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 394.83, ALogP 5.6, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: DKZPTDGOVHBSJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.53, ALogP 4.13, HBA 7, HBD 3, PSA 121.37, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1
InChIKey: HTCPNTMZIFPYSY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 573.14, ALogP 6.01, HBA 7, HBD 2, PSA 92.15, QED 0.14
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: QSEJKZDQJMVJPH-YTFSRNRJSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.62, ALogP 2.96, HBA 6, HBD 0, PSA 53.32, QED 0.72
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)ccc3F)cc1CC2
InChIKey: FJESFDXNJMFUKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells SPR analysis
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 598.7, ALogP 5.27, HBA 7, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCN(C)CC1
InChIKey: OWRDGTKGYSKGGD-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 452.62, ALogP 3.36, HBA 4, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): O=C(NCCO)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: PKCQPXUFOPVMKX-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Binding affinity to human cGAS (2 to 522 residues) expressed in Sf9 insect cells by surface plasmon resonance assay
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.3, ALogP 0.82, HBA 6, HBD 3, PSA 99.75, QED 0.66
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FTGCSCGERPAADR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 580.06, ALogP 5.58, HBA 4, HBD 1, PSA 100.48, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: UUHBORGJBOZMRT-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: DTSQZRACMCUTMR-OWPINPDTSA-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 after 40 mins by gamma counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1472.72
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2conc2-c2ccc(Cl)cc2)c1C
InChIKey: IBROXCQUISJQJU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 385.85, ALogP 5.21, HBA 4, HBD 1, PSA 72.56, QED 0.6
Compound (SMILES): CC(C)(CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: FMZHGKSOZMYBLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.9, ALogP 4.58, HBA 4, HBD 1, PSA 76.37, QED 0.65
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3cccc(F)c3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: UUTGYJCWPZTTIW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 620.42, ALogP 3.87, HBA 7, HBD 6, PSA 200.95, QED 0.13
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2n1
InChIKey: FCKYDHPGSUSJSH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 507.46, ALogP 6.73, HBA 4, HBD 3, PSA 75.86, QED 0.21
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: JNOPCQSOHNYICW-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 356.45, ALogP 2.65, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): COc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)cccc1=O
InChIKey: ZSTNBLSPAMZIQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.59, ALogP 4.19, HBA 6, HBD 0, PSA 56.59, QED 0.39
Compound (SMILES): CCCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: AXCAEKNVLVHEQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.41, ALogP 2.92, HBA 7, HBD 1, PSA 87.44, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccccc1[N+](=O)[O-]
InChIKey: CJBRXGBXOTZUOY-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.51, ALogP 2.29, HBA 10, HBD 1, PSA 119.19, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCN(C)C
InChIKey: YXZMDZDIYPWGCC-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.5, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: GIODDBAYPWNJIQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(C(F)(F)F)cnc23)cc1F
InChIKey: YOTMUJXMGKBCJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.22, ALogP 4, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): Fc1cccc(Cl)c1CNc1nc(-c2ccccc2)n[nH]1
InChIKey: YFJVZDLGOGONKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human N-terminal His-tagged BTK expressed in bacmid transfected Sf21 insect cells using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 302.74, ALogP 3.88, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: CYYKKTDEADDOKC-HJPURHCSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.47, ALogP 5.25, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: GKSJYHYFOSVYBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human U937 cells assessed as decrease in PGE2 release using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 5 mins
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.87, ALogP 7.85, HBA 2, HBD 1, PSA 37.91, QED 0.3
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC(Oc3ccccc3)C2)c1
InChIKey: RROZUMONXJGWHO-QXMHVHEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.44, ALogP 2.35, HBA 4, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: JYFMIPSAKRBESC-AGGMCKPSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1834.17
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc12
InChIKey: NHLHTGDNMWUOMW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 461.52, ALogP 2.68, HBA 8, HBD 2, PSA 103.17, QED 0.31
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccc(Cl)cc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: ASBAZJSDHGVMRZ-OFQAEJFBSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 609.06, ALogP 4.55, HBA 6, HBD 4, PSA 161.54, QED 0.15
Compound (SMILES): CCc1cc(-c2ccc(C#N)n2C)ccc1O
InChIKey: GITYZQPQLCEMEN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 226.28, ALogP 2.83, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: YTCPGIQPAHCLSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.6, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1
InChIKey: GXKQOTHJSMWLBJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/V654A double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 908.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 507.56, ALogP 4.39, HBA 5, HBD 2, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5c(F)cccc5F)noc4C4CC4)CC3)sc2c1
InChIKey: SUGNFYSHAMSKEN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.55, ALogP 5.99, HBA 7, HBD 1, PSA 88.69, QED 0.33
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2cccc(F)c21)NCc1ccccn1
InChIKey: IETYBEPYBOFTIR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 9001 nM (pChEMBL 5.046000003814697)
Descriptors: MW 359.4, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(-c4ccccc4F)c3)cc2O)n1
InChIKey: GQDQMCVTWKPESK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 381.39, ALogP 4.21, HBA 6, HBD 2, PSA 88.24, QED 0.55
Compound (SMILES): Cc1ccc(C2c3ccc4cccnc4c3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: QWBLOIWIJRGVSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.49, ALogP 5.69, HBA 4, HBD 1, PSA 61.03, QED 0.4
Compound (SMILES): Cc1cncc(Cc2ccc(Sc3ccccc3F)nc2)c1
InChIKey: GWQYBTSSAHSJPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.4, ALogP 4.67, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): Nc1nc(Cl)c2cnc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: JFDDMFPURVKBJR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.71, ALogP 1.68, HBA 7, HBD 1, PSA 87.56, QED 0.77
Compound (SMILES): O=C1CCc2cc(NC(=O)C[C@]3(O)CC[C@@H](Cc4ccccc4)CC3)ccc2N1
InChIKey: XTENERRQQYKXGN-OWWJJEGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.5, ALogP 4.06, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: NGISGVXESYBXNH-RONNFESSSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 803.95, ALogP 3.14, HBA 10, HBD 10, PSA 261.43, QED 0.03
Compound (SMILES): Cc1cc(OCc2ccc(Cl)cc2Cl)ccc1N1CCC[C@H]1CC(=O)O
InChIKey: DCOYDDQUSJYDSB-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.3, ALogP 5.32, HBA 3, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CC(C)(C)/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PMKIBLHYLBPREW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 556.52, ALogP 5.95, HBA 3, HBD 1, PSA 100.48, QED 0.32
Compound (SMILES): CCn1c(C(=O)NC(C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: SLBBZSWGKDNDJZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.67, ALogP 4.82, HBA 5, HBD 3, PSA 83.72, QED 0.44
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: IGSRKKHYKVMUCE-LHEWISCISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 658.8, ALogP 7.77, HBA 5, HBD 1, PSA 87.79, QED 0.11
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: OHVBNWWHXLNGRJ-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.43, ALogP 2.04, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ICJFPXXZDYBDIB-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 431.74
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: JIWJVZHUIAJNOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.34, ALogP 2.93, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCc1ccccc1
InChIKey: XDYMNTWWEDBYRO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 298.43, ALogP 3.75, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: HKSFAGXGJFDWRL-KWGHVAAJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 390.23, ALogP 0.54, HBA 9, HBD 3, PSA 114.55, QED 0.51
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccc5ccccc45)cc23)n1
InChIKey: KMDAPIILFLZFRB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.39, ALogP 4.42, HBA 4, HBD 2, PSA 80.48, QED 0.5
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(F)cc2)CC1
InChIKey: OCOUQAJDGFNHSQ-GSXCWMCISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 355.41, ALogP 3.91, HBA 4, HBD 2, PSA 74.94, QED 0.73
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: ZUCSOBCLXFCURA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.42, ALogP 4.93, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: JHSUHETWKPTXFJ-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.27, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): C#CCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: AANDQVMMLWTRLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.37, ALogP 1.5, HBA 7, HBD 0, PSA 70.53, QED 0.52