lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC[C@H]2OC[C@H](N)CO2)cc2c1OC[C@H]2c1ccccc1
InChIKey: XHHXXIGKGHESEQ-YYWHXJBOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 1.78, HBA 6, HBD 3, PSA 111.91, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(OC(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MGXWTDJFLJIUGX-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 542.51, ALogP 6.64, HBA 6, HBD 1, PSA 91.29, QED 0.32
Compound (SMILES): CC(=O)c1cccc(N/C(=N/O)c2ccc3occc3c2)c1
InChIKey: QVHGWDWUKCQJKI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.31, ALogP 3.88, HBA 4, HBD 2, PSA 74.83, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1)C(c1ccccc1)c1ccccc1
InChIKey: ZXMUIRBSTBAFID-IZZNHLLZSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 74130 nM (pChEMBL 4.130000114440918)
Descriptors: MW 428.58, ALogP 3.91, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(-c1cc[nH]n1)c1ccncc12.[Na+]
InChIKey: ZXXXGEDMTTUKGY-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 289.29, ALogP 3.48, HBA 3, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc(OCc2cccc(C)n2)c(-c2cn(C)nn2)c1
InChIKey: BHUOTMULUBCHII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.41, ALogP 2.51, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): OC[C@@H](O[C@H]1CCCN(Cc2ncc[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: BZXIDKITZBQUAW-XJUOHMSHSA-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 446.38, ALogP 5.17, HBA 4, HBD 2, PSA 61.38, QED 0.53
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(CCC)c(=O)oc3c2)CCCC1
InChIKey: YMNUESIELVIBJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.48, ALogP 5.76, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
InChIKey: NYNZQNWKBKUAII-KDOFPFPSSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal GST-tagged human TRKB (456 to 822 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): COc1cccc(-c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: OACWOGIHPHGQQB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 470.53, ALogP 2.94, HBA 8, HBD 2, PSA 137.4, QED 0.42
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NCC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: UYDJMSNAHOLOGV-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.5, ALogP 3.17, HBA 7, HBD 1, PSA 91.16, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YXWAKKCWEACOQW-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 1144.35
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3cc(C(=O)O)ccc3s2)c(Cl)c1Cl
InChIKey: PDRCNKSNILMXSD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.22, ALogP 4.19, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CN1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: ZVYXEYXGYWDUEV-IRXDYDNUSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Inhibition of human TRPML2-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.49, ALogP 1.52, HBA 4, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)c(C(=O)O)c2)c1=O
InChIKey: HHPODXPOWPNFMI-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: LWLUALSKWKJMSM-AWEZNQCLSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 387.32, ALogP 2.35, HBA 5, HBD 4, PSA 145.56, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc3c(c2)[nH]c2ccc(C4CCNCC4)cc23)cc(C)n1
InChIKey: MEOZJENUDOYMMU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 in HEK-Blue hTLR8 cells assessed as reduction in R848-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 355.49, ALogP 5.47, HBA 2, HBD 2, PSA 40.71, QED 0.5
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: ISZRWOBBNIOIMU-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.49, ALogP 3.22, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6[nH]cnc56)CC4)C3=O)c(=O)oc2c1
InChIKey: PWKJUUIXKYSHRH-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 544.62, ALogP 2.75, HBA 9, HBD 2, PSA 140.56, QED 0.27
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(CCc2ccccc2)CC1)c1ccccc1
InChIKey: NOMNFELISZZOMI-ZEQRLZLVSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Activation of human TRPML2-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.61, ALogP 3.14, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): O=C(NCCN1CCCC1)Nc1ccc(Cl)cc1
InChIKey: NFBOMKBAXIDJLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition of CP55940-stimulated [35S]GTPgammaS binding incubated for 60 mins by [35S]GTP-gammaS binding assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.76, ALogP 2.56, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): C[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: RZXYTHACWAXVNW-DABREVLYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): Cc1cc2c(C3CCOCC3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: PYSGTFPWZDWYFN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.54, ALogP 2.35, HBA 6, HBD 3, PSA 96.27, QED 0.69
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)NC3CN4CCC3CC4)s2)cc(NN2CCN(CCO)CC2)n1
InChIKey: HVBHTECACAVQDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged SRC (unknown origin) using poly(Glu, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487.63, ALogP 0.75, HBA 11, HBD 4, PSA 121.78, QED 0.42
Compound (SMILES): CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: QUBUREFIXVDKEB-GDLZYMKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 ul per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20C.) for 20 min with 190 ul aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminesence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sample−RLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]x100 or as the (RLU detected in the compound treated sample ÷ RLU of DMSO controls)x100.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.45, ALogP 6.01, HBA 4, HBD 2, PSA 70, QED 0.36
Compound (SMILES): CC#C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCOC(N)=N1
InChIKey: MNKVSGDGUFQFGH-IBGZPJMESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.37, ALogP 2.13, HBA 7, HBD 2, PSA 111.72, QED 0.74
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl
InChIKey: RWWWNDYOEMUHKM-DTUJDRTGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 570.18, ALogP 7.02, HBA 4, HBD 4, PSA 95.83, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1cccc2c1CNCC2
InChIKey: COJZYXOMBGDNIO-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 537.66, ALogP 3.73, HBA 5, HBD 3, PSA 103.43, QED 0.46
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)c(F)c43)C[C@@H]21
InChIKey: BGZOPOSMXOHSIV-AUWDFWQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2cc(N3C[C@@H]4C[C@@H]4[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: GCKKBGHFJIZIAB-LQJIQPLVSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.48, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): CCCCC1=NC(C)(c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: RRFIJSWWTWPMAC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.57, ALogP 5.38, HBA 5, HBD 1, PSA 87.13, QED 0.38
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: ORAHIDQZAXCVOG-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 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 489.06, ALogP 5.26, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COCCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KNYPZXXDHPTCII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 568.49, ALogP 3.46, HBA 6, HBD 2, PSA 113.01, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: SYUFOLLUZULGAV-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 < 100 nM (pChEMBL 7)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): Cc1cc(C)c2cc(S(N)(=O)=O)c(=O)oc2c1
InChIKey: MOMXKWCHBTUKSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2098 nM (pChEMBL 5.679999828338623)
Descriptors: MW 253.28, ALogP 1.06, HBA 4, HBD 1, PSA 90.37, QED 0.77
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(F)c3)ncnc12
InChIKey: KLIDFKYRDXZCOP-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.86, ALogP 3.38, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=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: RVUUCOAHJHAFBX-BIZBJDRMSA-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1641.86
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3ccc(CN4CCCCC4)cc3)ccc12
InChIKey: KIGVUKMGQNPJON-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.6, ALogP 4.55, HBA 3, HBD 3, PSA 60.16, QED 0.54
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOc3cccc2c3)cc1OC
InChIKey: HANZAPZKUAFCGC-YGCWAPBFSA-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 701.86, ALogP 7.45, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): O=C(Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12)c1ccccc1
InChIKey: HNOVSELXQVAOAN-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.4, ALogP 3.06, HBA 7, HBD 2, PSA 93.44, QED 0.53
Compound (SMILES): CC(C)c1ccc(CN(C)C(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: JBROCKJUEHSPLK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 452.6, ALogP 4.93, HBA 4, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: CNONOFMPWKREIC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(C2CCNCC2)c1)OCCCCCCCCCCCCCC.Cl
InChIKey: MPZPZTBAZGHIJI-UHFFFAOYSA-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 671.11, ALogP 11.69, HBA 4, HBD 2, PSA 59.59, QED 0.07
Compound (SMILES): COc1cc2c(NCc3ccc([C@H]4CC[C@H](C(=O)NO)CC4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: IBCHEQZFJVVVFL-QVYRIUEQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 612.77, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(F)ccc2F)nc1NC1CCCC1
InChIKey: CGCYACANDHXNLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of tracer K5 binding to NanoLuc-fused MERTK (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.54, ALogP 3.46, HBA 6, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)s1
InChIKey: QFUODDQEGUEMEC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 467.6, ALogP 3.37, HBA 10, HBD 2, PSA 87.67, QED 0.57
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: HLDOMWMJDOPTEV-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 phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 319.34, ALogP 1.8, HBA 4, HBD 2, PSA 100.54, QED 0.87
Compound (SMILES): Cc1c(Br)cn(Cc2ccccc2F)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: CLBBWFSFMOBNAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Positive allosteric modulator activity at human CB2R expressed in CHO-K1 cell membrane assessed as CP55940 EC50 for [35S]GTPgammaS binding at 1 nM measured after 90 mins by liquid scintillation counting analysis (Rvb = 1.9 nM)
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.34, ALogP 5.02, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CC(C)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: SFDXDKLEDUMXIC-DGIOHOOTSA-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 605.96, ALogP 6.7, HBA 3, HBD 3, PSA 72.69, QED 0.26
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(N[C@H]3CC[C@H](C(=O)NO)CC3)c2cc1OC
InChIKey: CKAUZVWYKGPLFK-SHTZXODSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.49, ALogP 4.3, HBA 7, HBD 3, PSA 105.85, QED 0.4
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)cc2F)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: GODPMYJCBOFHPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.49, ALogP 5.39, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): CC(C)(CNC(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: HYLFEFRLVKVJQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.8, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(Cl)cc2)cc1
InChIKey: FLJTYTXOSVYZSU-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 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 353.83, ALogP 1.72, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(c1ccccc1)C(C)C
InChIKey: GFABJVBAIQBMNP-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 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 402.57, ALogP 3.02, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CCc2ccnc3ccccc23)CC1
InChIKey: HCRKVRXOWYLHBD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.92, ALogP 5.76, HBA 2, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): CNC(=O)c1oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc2c1C
InChIKey: VRTLBVGBRQOPOF-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.8, ALogP 3.84, HBA 6, HBD 2, PSA 92.94, QED 0.53
Compound (SMILES): CC(C)C(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)c1ccccc1
InChIKey: YTDFWAYEEMPRHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 360.44, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)CC1
InChIKey: LJBPJECYFQWDEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 483.53, ALogP 3.57, HBA 6, HBD 2, PSA 114.95, QED 0.41
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NC(c1ccccc1)c1ccccc1
InChIKey: NDBPANBCCKECLK-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 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.63, ALogP 3.53, HBA 4, HBD 4, PSA 101.35, QED 0.19
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: PEIKXUOEORFVSB-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.84, ALogP 5.94, HBA 5, HBD 3, PSA 88.17, QED 0.45
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CC4(CNC(=O)C4)C3)ccc21
InChIKey: BJPHVUSJAYRTGI-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.43, ALogP 2.44, HBA 5, HBD 2, PSA 78.84, QED 0.57
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)N(C)CCc2ccc(Cl)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: HQNPYEHFAWFXRM-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.01, ALogP 5.08, HBA 5, HBD 2, PSA 91.86, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: SIHZJQZSPAIYMX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 338.37, ALogP 3.16, HBA 4, HBD 1, PSA 70.69, QED 0.8
Compound (SMILES): COc1ccc(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: QVQNTTJRHZUHHX-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.5, ALogP 3.59, HBA 7, HBD 0, PSA 97.87, QED 0.65
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C=O)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: IFOZQKOAQUECCJ-QVUXMDAISA-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 456.62, ALogP 5.74, HBA 5, HBD 3, PSA 86.99, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: UFOWTGKMZRYQED-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.32, ALogP 4.93, HBA 4, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=CCNCC1)c1cc(F)ccc1N2
InChIKey: NZTNTJJXYHMEGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.37, ALogP 4.23, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(=O)n(C)ccc3c2)[nH]1
InChIKey: HRMSPADHUDDHPW-FTJBHMTQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KKEICQQVQJROGA-GFMRDNFCSA-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 = 421.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 463.97, ALogP 3.28, HBA 6, HBD 2, PSA 118.69, QED 0.41
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)C3(C#N)CC3)ncc2F)cn1
InChIKey: UAMFEMWXKGSBCM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.46, ALogP 3.33, HBA 8, HBD 1, PSA 123.52, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c(C)[nH]c5ccccc45)n3)cc2)CC1
InChIKey: PZGXSHMVAJZHIL-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.53, ALogP 4.22, HBA 6, HBD 2, PSA 100.94, QED 0.48
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)COC1
InChIKey: CQEKGPURZXNJRM-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 617.52, ALogP 5.56, HBA 6, HBD 1, PSA 102.37, QED 0.33
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIKey: HLKQPYUVQYSQSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.38, ALogP 4.03, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4cc(OC)c(OC)c(OC)c4)c3=O)cc2c1
InChIKey: KOGLCIMBIYSRMX-BRJLIKDPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.54, ALogP 3.06, HBA 11, HBD 2, PSA 133.08, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: ROTDUQXCMDMKIU-HMMYKYKNSA-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 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.52, ALogP 2.94, HBA 6, HBD 2, PSA 123.4, QED 0.43
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)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: PRPSLWLCCSUXRU-PFJBEOSVSA-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 874.11, ALogP 0.25, HBA 12, HBD 9, PSA 263.45, QED 0.06
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(O)c(NC(=O)c4cccc(CCC(C)C)c4)c(=O)oc3c2)cc1
InChIKey: WYZMJKWWOCAKCO-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 520.61, ALogP 5.45, HBA 6, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(NC1CCC1)c1ccncc12.[Na+]
InChIKey: OQYQGWMSECHGOA-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 292.34, ALogP 4.05, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: CMQMOJCDJKWOJP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 556.71, ALogP 4.49, HBA 5, HBD 2, PSA 94.74, QED 0.41
Compound (SMILES): Cc1cc(-c2cn(C)c3ncnc(N)c23)ccc1NC(=O)c1cn(CC2CCOCC2)cc(-c2ccc(F)cc2)c1=O
InChIKey: YYFOSKNQHFIIIM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 566.64, ALogP 5.17, HBA 8, HBD 2, PSA 117.06, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: TVGSEUZKRHWEAC-VMPREFPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 532.61, ALogP 5.72, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2CCN3Cc2ccccc2)c1
InChIKey: IHQMUBXDTGCLJV-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 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.51, ALogP 4.73, HBA 3, HBD 1, PSA 24.5, QED 0.58
Compound (SMILES): Fc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: GEFRGFSOXCXXSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: PZFCCDACDZEZSJ-SYMSHFKGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 408.9, ALogP 5.59, HBA 2, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(F)c(F)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: JVTYTNXXRWZBHG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of casein kinase 1epsilon (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.46, ALogP 2.15, HBA 10, HBD 2, PSA 114.6, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2cc(-c3cc4c(c(-c5cc(O)cc(F)c5)c3)CNC4=O)ccn2)C[C@H](C)O1
InChIKey: OAEUCSXHOVTVLK-GASCZTMLSA-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 433.48, ALogP 4.12, HBA 5, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): NC1CC12CCc1ccccc12
InChIKey: SGGAHRNIDLQRJU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 159.23, ALogP 1.6, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): O=C1N/C(=N\c2nnc(-c3ccc(O)cc3)s2)S/C1=C\c1ccccc1
InChIKey: SYCHANOVJYXIAL-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 380.45, ALogP 3.8, HBA 7, HBD 2, PSA 87.47, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(C(F)(F)F)cc2C)cc(C(=O)O)c1
InChIKey: DETLVKOXLCNRCJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.3, ALogP 4.6, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)CCCC3
InChIKey: QZEZKSMIUTYGRU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.33, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cc(Cl)ccc32)cc1
InChIKey: IQDUEAVZOHIZHX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 330.81, ALogP 3.8, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: RYQKZEFCGLDZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 631.68, ALogP 4.15, HBA 10, HBD 1, PSA 114.59, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: PJQXOWLFWLVNJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.22, ALogP 2.81, HBA 5, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): Fc1ccc2c(C3CCN(CCCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
InChIKey: RIDMUSSNFOKJBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 467.59, ALogP 4.84, HBA 6, HBD 0, PSA 50.97, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc2cc(CCNc3ccnc4ccc(C#N)cc34)ccc2c1
InChIKey: YONMYTMORGTPSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.48, ALogP 4.62, HBA 4, HBD 1, PSA 69.02, QED 0.54
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2c(c1)CC(=O)N2CCCN1CCOCC1
InChIKey: MMXQZUUCRKYESL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 preincubated for 10 mins followed by tripeptide substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.6, ALogP 3.86, HBA 6, HBD 2, PSA 87.9, QED 0.51