lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2cc[nH]n2)cc1
InChIKey: NLRVZPPQJQYJFB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.31, ALogP 1.91, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: BTYNBZGKZGRDNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(OC)n3)c1S2
InChIKey: OPTRIGBUFHQQNF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.53, ALogP 4.66, HBA 6, HBD 0, PSA 43.82, QED 0.48
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6CC[C@](C)(N)C6)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: PSXDZZXSZUZECH-JJCXTKOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 439.57, ALogP 3.19, HBA 7, HBD 1, PSA 85.31, QED 0.66
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(CO)c1ccccc1
InChIKey: MSRDJCQUIJFQKQ-VNMLXUOPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.44, ALogP 1.86, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): O=C(O)c1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
InChIKey: VLCKPYIQPLGTCI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.19, ALogP 3.88, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): COc1ccc(F)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1F
InChIKey: GYCXQPDCHIDSOF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.72, ALogP 2.09, HBA 5, HBD 1, PSA 81.34, QED 0.87
Compound (SMILES): CC1(C)C(=O)Nc2c(C3CC3)cccc21
InChIKey: BORHORYSQWRCBV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 201.27, ALogP 2.79, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTDAHYOSPKCQEJ-BQPUMDETSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 660.87, ALogP 1.73, HBA 8, HBD 6, PSA 176.15, QED 0.1
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: KQDHRPJHKREUEB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.42, ALogP 3, HBA 6, HBD 0, PSA 79.16, QED 0.59
Compound (SMILES): CCOC(=O)NS(=O)(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIKey: KUIZXTKIHUHQND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2 phosphorylation at C-terminal ser2 residue incubated for 4 hrs by In-cell Western analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.51, ALogP 3.46, HBA 6, HBD 2, PSA 113.62, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CC[C@@]2(c3ccccc3)NC(=O)NC2=O)CC1
InChIKey: TYWOUTWIECTKOD-QHCPKHFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.49, ALogP 2.16, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: DTBQGJWKGCHHGY-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 487.04, ALogP 5.64, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)C2CC2)cc1
InChIKey: LHKJZFNHQDGATR-UGBQLOTJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 97.63 nM (pChEMBL 7.010000228881836)
Descriptors: MW 566.68, ALogP 3.36, HBA 7, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): COc1ncc(-c2cc(OCC3CCC3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: OKFDKZYZRKXVQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.49, ALogP 2.55, HBA 6, HBD 2, PSA 106.62, QED 0.72
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: UQVNEUPKHBEUDA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 536.61, ALogP 4.09, HBA 8, HBD 2, PSA 127.69, QED 0.33
Compound (SMILES): CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: MCVBNJJPKVQNHA-OZIPQWNZSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.06, ALogP 2.45, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(F)c(F)c3)cccc21
InChIKey: IFNPTIYIVJQDAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.42, ALogP 4.47, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): COc1ccc(C)cc1-c1nc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIKey: BQNRGXYILVEUPJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.56, ALogP 4.84, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2C1
InChIKey: IDCUKOHIELLPCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 440.48, ALogP 3.74, HBA 7, HBD 1, PSA 124.2, QED 0.48
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)c3ccccc3)ccc2F)c1
InChIKey: SUGJHCONPCVXKJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 484.45, ALogP 4.82, HBA 5, HBD 3, PSA 93.17, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIKey: UMMJDFSVJWUREF-RVACUMEASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 746.18, ALogP 11.33, HBA 6, HBD 3, PSA 111.91, QED 0.06
Compound (SMILES): O/N=C(/Nc1cccc(F)c1)c1ccc2oc(COCC3CC3)cc2c1
InChIKey: XEIRWAGMXZCVBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.38, ALogP 4.75, HBA 4, HBD 2, PSA 66.99, QED 0.29
Compound (SMILES): O=C(O)c1cncc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)c1
InChIKey: DHFCKKJFKXZMCC-GVAUOCQISA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of PKG1alpha (unknown origin) in human HEK293 cellls assessed as VSAP phosphorylation at Ser 239 incubated for 3 hrs by HTRF assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.41, ALogP 5.54, HBA 5, HBD 2, PSA 82.89, QED 0.42
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1
InChIKey: SNJWKWRIQFYLNO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 26950 nM (pChEMBL 4.570000171661377)
Descriptors: MW 286.31, ALogP 2.96, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): CC1(C)C[C@@H]1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: WANGYKOAXRTHJB-LJQANCHMSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human wild type RIPK3 (M1 to Q307) expressed in bacterial system by kinomescan assay
Measurement: Kd = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 557.57, ALogP 7.41, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): COc1cc(C(=O)O)cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12
InChIKey: WWSSIVALOHLUTG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.24, ALogP 4.2, HBA 5, HBD 3, PSA 104.31, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc12
InChIKey: RWUBSGBCLUPJLJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 423.86, ALogP 3.95, HBA 7, HBD 1, PSA 93.38, QED 0.5
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: KHIWVHWOVLFXIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: LCK Biochemical Assay: The standard protocol below describes the standard HotSpot Kinase Assay run by the Reaction Biology Corporation as a service.The substrate (poly(EY) (Glu:Tyr (4:1)) and the cofactors were prepared in fresh Reaction Buffer (20 mM Hepes (pH 7.5), 10 mM MgCl2, 2 mM MnCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 2% DMSO). To the substrate solution was then added the enzyme (LCK; recombinant human full-length (Genbank Accession #NP_005347); C-terminal His-tagged, expressed in insect cells), and the resulting solution was then gently mixed. The test compounds were dissolved in DMSO and then delivered into the kinase reaction mixture using acoustic liquid handling technology (Echo550; nanoliter range). The reaction mixture was incubated for 20 min at RT and then treated with 33P-ATP to initiate the reaction. After 2 hours of incubation at RT, kinase activity was detected using Reaction Biology Corporation's proprietary P81 filter-binding method.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 474.5, ALogP 3.78, HBA 8, HBD 2, PSA 127.41, QED 0.4
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
InChIKey: OQKZCHBURWTIEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 514.55, ALogP 4.28, HBA 9, HBD 3, PSA 141.55, QED 0.18
Compound (SMILES): CCN1CCOc2c(F)cc(-c3ccc(C(CC)(CC)c4nnc[nH]4)c(=O)[nH]3)cc21
InChIKey: CDNAFJIOSXPPIR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.48, ALogP 3.62, HBA 5, HBD 2, PSA 86.9, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JXVNVBAOGBNUED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.45, ALogP 1.24, HBA 6, HBD 3, PSA 127.59, QED 0.58
Compound (SMILES): CN(C)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: CAPJNGZFHIACFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.39, ALogP 5, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: RFYULPDZVNQRPF-BDSADFTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1195.87
Compound (SMILES): CC(N)c1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: BNZBJWPVNVFOEZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 525.65, ALogP 4.1, HBA 5, HBD 3, PSA 117.42, QED 0.45
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCC(=O)N1CCCCC1)(C3)C2
InChIKey: SLSJRSIPLGVUSE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 5839.1 nM (pChEMBL 5.230000019073486)
Descriptors: MW 360.54, ALogP 4.03, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1nc(C(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: FCZATJZXMNMNFY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.5, ALogP 3.08, HBA 7, HBD 2, PSA 113.1, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: QHHNTWHCMAUHEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 451.5, ALogP 3.96, HBA 7, HBD 1, PSA 103.47, QED 0.23
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)O
InChIKey: XHTADLYGNAAHBX-XTHKTYPFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.64, ALogP 7.44, HBA 3, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: OWMPVUWPRQPSFI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.58, ALogP 3.68, HBA 9, HBD 2, PSA 113.45, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: KEMWBHJSSHBRNQ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 404.4, ALogP 2.22, HBA 7, HBD 4, PSA 145.94, QED 0.48
Compound (SMILES): c1ccc2c(-c3ccc4cnccc4c3)c[nH]c2c1
InChIKey: BIANPDDXTLFICP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 244.3, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: DCZQJUHUIQZOIB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QYENXTYKACLCGO-BZSNNMDCSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.48, ALogP 1.54, HBA 5, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4o3)CN2)c1O
InChIKey: FIFCKHUAPMXUCB-VQTJNVASSA-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 membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 0.493 nM (pChEMBL 9.3100004196167)
Descriptors: MW 544.05, ALogP 4.05, HBA 7, HBD 4, PSA 122.06, QED 0.25
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cnn[nH]3)C3CCOCC3)c2c1
InChIKey: DAWKFYLOFDGEFK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) assessed as reduction in c-Myc expression
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 486.58, ALogP 3.65, HBA 9, HBD 2, PSA 119.56, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIKey: BWMZWTSNHQZTLZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.91, ALogP 4.06, HBA 6, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIKey: CSKIMOQSDDVZQL-QKDODKLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 416.54, ALogP 5.97, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)c2)CC1
InChIKey: CAQPJACOYCYQDB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: QZOBWRFYLHQNFG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.52, ALogP 2.26, HBA 6, HBD 3, PSA 96.27, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccsc4)CC3)c(O)cc(O)c12
InChIKey: KICPCWUSNBHOMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 464.54, ALogP 3.96, HBA 8, HBD 3, PSA 97.38, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCSCC4)cn3)ncc2Cl)c1
InChIKey: LZJJKANATVKZKL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 466.92, ALogP 5.58, HBA 7, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NCCC1CCOCC1
InChIKey: PNWGSOZRAUCGAY-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.42, ALogP 4.21, HBA 6, HBD 2, PSA 82.86, QED 0.72
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UYYPOQGMTWWDEV-XKZIYDEJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.52, ALogP 5.59, HBA 5, HBD 1, PSA 82.06, QED 0.54
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3(C#N)CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QBKPVUOATLEJDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 589.51, ALogP 4.12, HBA 6, HBD 2, PSA 127.57, QED 0.49
Compound (SMILES): O/N=C(/Nc1cccc(C(F)(F)F)c1)c1ccc2occc2c1
InChIKey: KTYZUCNJZQJWLQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.27, ALogP 4.7, HBA 3, HBD 2, PSA 57.76, QED 0.31
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)Nc2nnn[nH]2)nn1C1CCCC1
InChIKey: WAXFWSOAIMXGIZ-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 565.68, ALogP 3.2, HBA 10, HBD 3, PSA 152.18, QED 0.3
Compound (SMILES): O=C(NO)c1cccc(F)c1
InChIKey: FRYSQYMXQKXZPG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 155.13, ALogP 0.94, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: NRQBIXPRZQFYDO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 440.55, ALogP 4.91, HBA 6, HBD 2, PSA 86.2, QED 0.42
Compound (SMILES): NC(=O)C1CN(C(=O)c2ccc(CCl)cc2)c2ccccc2O1
InChIKey: MMOXXAQFPVOMJL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 330.77, ALogP 2.32, HBA 3, HBD 1, PSA 72.63, QED 0.88
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCOCC4)c3c2)cnc1Cl)c1ccccc1
InChIKey: LXWMLQCBWUVOFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 481.97, ALogP 3.98, HBA 7, HBD 1, PSA 97.31, QED 0.43
Compound (SMILES): FCCn1cc(-c2n[nH]c3cc(Cl)c(N[C@@H]4CCNC4)cc23)cn1
InChIKey: VAWPJGIANJOCMB-LLVKDONJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.81, ALogP 2.82, HBA 5, HBD 3, PSA 70.56, QED 0.66
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCC/C=C\COc3cccc2c3)cc1OC
InChIKey: YBURQPQNUVSQHI-GTKPNJOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13
InChIKey: BEXKSZVHHBDOBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 530.61, ALogP 3.46, HBA 8, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)C(F)(F)F
InChIKey: YJTHKEYGLMPNKT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.46, ALogP 2.88, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Cc1c(NC(=O)Oc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: DUMTXAWBOUWTDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 346.36, ALogP 3, HBA 5, HBD 2, PSA 111.63, QED 0.76
Compound (SMILES): Fc1c(-c2cncc(C(F)F)c2)ccc2ncc3nnc(C4CCOCC4)n3c12
InChIKey: MARCOVIACRTERD-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): [Br-].c1ccc(C[n+]2ccc3[nH]c4ccccc4c3c2)cc1
InChIKey: ZHWSYUFCBCAESV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.33, ALogP 3.66, HBA 0, HBD 1, PSA 19.67, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: OJWHQEWEOGKXNO-GEFUHLBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 714.66, ALogP 8.55, HBA 7, HBD 1, PSA 105.09, QED 0.18
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C(CCCCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FANPYQPRSROCKC-IBXLDGKTSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1693.98
Compound (SMILES): CNC(=O)c1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n1C
InChIKey: DHKXWTFBDZEDBL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.45, ALogP 1.76, HBA 8, HBD 3, PSA 126.82, QED 0.42
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncccn5)CC4)C3=O)c(=O)oc2c1
InChIKey: RXEKJWXOLKQQHC-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.59, ALogP 2.87, HBA 8, HBD 1, PSA 111.88, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(Br)cc2)cc1
InChIKey: GUMARMMVWUYAHQ-MFOYZWKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 382.24, ALogP 1.86, HBA 4, HBD 2, PSA 101.62, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCNCc3ccccc3)cccc21
InChIKey: YWGQORRCTVXKPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 887.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.63, ALogP 4.42, HBA 6, HBD 2, PSA 72.36, QED 0.28
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NC[C@H](C)c1ccccc1
InChIKey: VCBVQPPOGCHJKE-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 390.58, ALogP 2.55, HBA 4, HBD 4, PSA 101.35, QED 0.25
Compound (SMILES): CN(C(=O)C(C)(C)O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: LOECFZWOISFIGD-YZUZCNPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 613.57, ALogP 5.74, HBA 4, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCNCC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: FSEJTXYPUWBYGR-SZMVWBNQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.56, ALogP 3.97, HBA 6, HBD 3, PSA 75, QED 0.7
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: YFLILZVOXOWUIT-QLXARGDVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 591.93, ALogP 6.31, HBA 3, HBD 3, PSA 72.69, QED 0.3
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: BQSAJTFFAAGPLU-ZCIWVVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-3 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 504.59, ALogP 3.35, HBA 10, HBD 4, PSA 140.57, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3cc(C)cc(C)n3c2NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RYKPXQHBDCCJGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.55, ALogP 6.01, HBA 4, HBD 1, PSA 38.56, QED 0.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPTYEQVKIVHBRN-HVRNLMOBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 765.92, ALogP 0.75, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cc1cc(CNC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)ncc1-c1cn(C)nc1C
InChIKey: FBOYGPXCZNJDGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.32, ALogP 4.82, HBA 4, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: QHZFOEJHNMSPPN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 502.52, ALogP 4.03, HBA 8, HBD 3, PSA 123.68, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SOAGZQHSYOCZMF-FFJMHSSISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 345.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2971.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)n2ccc3cc(Br)cnc32)cc1
InChIKey: YLXIFVJWZUOZKK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 394.25, ALogP 3.05, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): CC(=O)NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ZEJCAGXTFKSKNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.8, ALogP 2.92, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): COc1cc([C@@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIKey: XNMYFBXYVIUDKT-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.52, ALogP 5.95, HBA 4, HBD 1, PSA 47.28, QED 0.51
Compound (SMILES): CCc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1Cl
InChIKey: WVHMJUCJBUJMLH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.99, ALogP 4.93, HBA 6, HBD 0, PSA 74.08, QED 0.55
Compound (SMILES): COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIKey: MIFZWMQBSLOWDW-IBGZPJMESA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.39, HBA 6, HBD 2, PSA 115.06, QED 0.48
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(-c3ccccc3)[nH]2)c1
InChIKey: DLOUTVPDVMHCFW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 3.46, HBA 5, HBD 1, PSA 67.87, QED 0.56