lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: KWXLBZZHWIABCM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/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: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): COc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: GSFAWNXACDURHP-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 6.519999980926514)
Descriptors: MW 332.15, ALogP 3.86, HBA 3, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21
InChIKey: ZKLWDLIUAFTPCZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.45, ALogP 2.8, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
InChIKey: HHNDBZYYAJDDKI-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.31, ALogP 3.81, HBA 5, HBD 0, PSA 78.67, QED 0.33
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
InChIKey: YEBGQWHXLHTRIR-BHYGNILZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.5, ALogP 2.02, HBA 9, HBD 0, PSA 108.15, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)c1c2c(nn1-c1ccc(F)cc1F)C1CCC(C2)O1
InChIKey: VASVLAOAZFZUQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 361.39, ALogP 3.46, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): COc1ccc(CCCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
InChIKey: MSXFEKLSWSNPJW-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 = 24530 nM (pChEMBL 4.610000133514404)
Descriptors: MW 493.05, ALogP 7.19, HBA 6, HBD 1, PSA 64.59, QED 0.28
Compound (SMILES): Cc1cccc(S(=O)(=O)n2ccc3c(N4CCNCC4)nc4ccccc4c32)c1
InChIKey: IPEQZSDWFQRQIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.51, ALogP 3.14, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: HIZFYZYRTXCLOS-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 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 466.55, ALogP 3.5, HBA 9, HBD 2, PSA 113.45, QED 0.46
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
InChIKey: PZCKLTWSXFDLLP-OGWOLHLISA-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 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 551.42, ALogP 1.49, HBA 10, HBD 3, PSA 162.32, QED 0.33
Compound (SMILES): O=C(O)CCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: AQANURZKWAQXDO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.79, ALogP 3.65, HBA 6, HBD 1, PSA 90.13, QED 0.69
Compound (SMILES): O=C(CSc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: SZGFEDHUUMPKOQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12 along with nsp14 and nsp10
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.52, ALogP 5.49, HBA 2, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): CCCc1[nH]c2nc(C)ncc2c1Br
InChIKey: YMPZAUCKCQGIBE-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 254.13, ALogP 2.98, HBA 2, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OCCCCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVJDXAXTOWGORX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins followed by PGH2 addition and measured after 1 mins by EIA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 549.09, ALogP 7.16, HBA 4, HBD 1, PSA 75.71, QED 0.2
Compound (SMILES): COc1cc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc(OC)c1OC
InChIKey: ODJNFVZOGFOZSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 589.69, ALogP 4.89, HBA 9, HBD 1, PSA 114.04, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccc(F)cc3)nn2-c2ccccc2)cc1
InChIKey: CCSUGPHYAHGTDO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.42, ALogP 3.8, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(Cl)cc43)C[C@@H]21
InChIKey: ZFAJLXDLLITCGH-MZSWFSNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.93, ALogP 4.97, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)oc2ccccc12
InChIKey: HAEJYLYJHLPJHW-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.5, ALogP 4.64, HBA 6, HBD 3, PSA 113.33, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: KLDBGFTVVBKLHZ-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 577.65, ALogP 4.9, HBA 10, HBD 2, PSA 115.54, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(N)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CQAHPRCEAIMOCG-CLRRHZRJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 56.95, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(O)cc4)c(=O)n(C)c3n2)cc1
InChIKey: CWORZSMRYNSMCN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.55, ALogP 4.17, HBA 8, HBD 2, PSA 92.51, QED 0.39
Compound (SMILES): CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@@]12NC(=O)NC2=O
InChIKey: UBMTZODMRPHSBC-INIZCTEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.36, ALogP 2.17, HBA 5, HBD 2, PSA 78.74, QED 0.74
Compound (SMILES): CN(C)CCn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIKey: GIVLBDIBRHKFNH-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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 305.39, ALogP 3.14, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): Cc1ccccc1-c1cn(Cc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIKey: DCMRFYJHLUULFD-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 467.57, ALogP 8.18, HBA 2, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): CC(C)Cn1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GKKZRQXWOXFPPU-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 659.74, ALogP 4.47, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2ccnc3[nH]c(-c4ccccc4)nc23)cc1C1CCCC1
InChIKey: AYDMRHKXWFMUFF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 383.45, ALogP 5.65, HBA 3, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: JVLVYHXAZQKASV-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.13, ALogP 2.61, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CCC2(c3ccccc3)NC(=O)NC2=O)CC1
InChIKey: TYWOUTWIECTKOD-UHFFFAOYSA-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.49, ALogP 2.16, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: GIUIYYXTYIIFDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.39, ALogP 6.69, HBA 3, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=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)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: PSPSAEISXHWIRP-OHMNXDPZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1625.86
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: FYRWUAWBPDXQPZ-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.5, ALogP 3.45, HBA 5, HBD 4, PSA 117.34, QED 0.49
Compound (SMILES): CCOCc1nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KKVOZQKVYSKADL-SFHVURJKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human 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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 479.53, ALogP 3.12, HBA 8, HBD 1, PSA 103.12, QED 0.53
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: MAPABPFPPIASSB-PIEKUKNPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1007.25
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](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C(C)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: SLUHHCLMGIFHKG-WIIHNZBCSA-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 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2984.35
Compound (SMILES): CCC(NC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
InChIKey: VKIMBPNGXDKNLX-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.51, ALogP 2.73, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(NCc3cccc(NC(=O)CCl)c3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LRSSMJXTQUVHEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.95, ALogP 3.38, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1c[nH]c2cccc(F)c12
InChIKey: JXJDUKDNYNASBX-AWEZNQCLSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): Cc1cc(-c2c(C#N)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: QUNDXUVTKODMCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc12
InChIKey: JJUFPIADJDYDIT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 2.64, HBA 7, HBD 1, PSA 85.23, QED 0.61
Compound (SMILES): COc1ccc(-c2ccsc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: ALLSPARROXIDTI-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.45, ALogP 3.77, HBA 6, HBD 2, PSA 91.22, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccnn1-c1ccccc1
InChIKey: UQBHJATXZWGCIG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 548.65, ALogP 4.27, HBA 6, HBD 2, PSA 109.22, QED 0.37
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13
InChIKey: XDMMNOMHFKNRTQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3[nH]c-2cc13
InChIKey: QBAIEFIZAFPNRW-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 513.54, ALogP 3.13, HBA 8, HBD 3, PSA 151.85, QED 0.31
Compound (SMILES): O=C(NO)c1ccccc1Nc1nc(Nc2ccc(OCCCN3CCOCC3)cc2)ncc1Cl
InChIKey: PEQGAZZCACDPPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 1.246 nM (pChEMBL 8.899999618530273)
Descriptors: MW 498.97, ALogP 3.84, HBA 9, HBD 4, PSA 120.87, QED 0.19
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: CIOBROXMDRKRND-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.56, ALogP 5.84, HBA 3, HBD 0, PSA 29.12, QED 0.33
Compound (SMILES): Cn1nc(C2CCOCC2)c2c3cc(-c4cncc(C(F)F)c4)ccc3ncc21
InChIKey: YSOQBYOYIBXQGO-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.43, ALogP 5.02, HBA 5, HBD 0, PSA 52.83, QED 0.49
Compound (SMILES): COc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: AZVXWPCFOZFXMJ-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.48, ALogP 3.43, HBA 6, HBD 4, PSA 126.57, QED 0.42
Compound (SMILES): CCCCOc1nc(OCC2(O)CCC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: IROXGRQWHAFNLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.54, ALogP 3.12, HBA 7, HBD 2, PSA 105.95, QED 0.55
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HINFPZMLNCBXAT-UHFFFAOYSA-N
Target: 5'-3' exonuclease PLD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV08
Assay: Inhibition of PLD3 (unknown origin) using 3'-dT-nNPP as substrate by fluorescence-based screening assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.42, ALogP 0.97, HBA 8, HBD 1, PSA 99.12, QED 0.67
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(Cc4ccc(C(=O)NO)cc4)CC3)c2cc1OC
InChIKey: LZLKAVIIBQTAGX-UHFFFAOYSA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 530.63, ALogP 5.26, HBA 8, HBD 3, PSA 109.09, QED 0.2
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIKey: WEPLDMSTKLFJNO-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 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 414.67, ALogP 2.89, HBA 8, HBD 2, PSA 88.08, QED 0.5
Compound (SMILES): COc1ccc2nc(C(F)(F)F)nc(N(Cc3nc(-c4cccnc4)no3)C(C)C)c2c1
InChIKey: IBWVIJNKEWTBMH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) expressed in H69AR cells assessed as reduction in daunorubicin accumulation after 180 mins by flow cytometry analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 444.42, ALogP 4.52, HBA 8, HBD 0, PSA 90.06, QED 0.43
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(C#N)ccc43)C[C@@H]21
InChIKey: VGTIZFQOKBYTEW-GZUVAENFSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.93, ALogP 4.97, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Br)c1ccnc(Cl)c12.[Na+]
InChIKey: LMHJWYGPCJEMAE-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 336.57, ALogP 4.5, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: NCHZYOGPMBDRPR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids measured after 24 hrs by scintillation counting based cellular lipids assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 463.45, ALogP 3.2, HBA 8, HBD 2, PSA 114.63, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1nc2cc(O)c(O)cc2s1
InChIKey: XRTYWPRQEAXKSC-ZDUSSCGKSA-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 = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 383.43, ALogP 2.95, HBA 6, HBD 3, PSA 102.76, QED 0.6
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1csc(c1)-c1ncnc3cc-2sc13
InChIKey: MQKXIAMASIXWJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.63, ALogP 4.53, HBA 9, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 2937.41
Compound (SMILES): Cc1cccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIKey: BXXWCEVDYNCKIB-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 497.59, ALogP 8.21, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): CCCc1[nH]c2nc(C)nc(Cl)c2c1C
InChIKey: PLXWOAMCNOQVTP-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 223.71, ALogP 3.18, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: RGMYFIVOQGMVRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 629.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.56, ALogP 1.29, HBA 5, HBD 1, PSA 100.78, QED 0.75
Compound (SMILES): C[C@](O)(Cn1cncc1Br)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: IHDLBAQVJIXGKH-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 417.19, ALogP 2.93, HBA 5, HBD 2, PSA 90.94, QED 0.8
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(F)c23)n[nH]1
InChIKey: HZHXOMKYANMUKK-NSHDSACASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.42, ALogP 4.51, HBA 6, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): Cc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.Cl
InChIKey: AIOILYSMNUXEII-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.03802 nM (pChEMBL 10.420000076293945)
Descriptors: MW 352.43, ALogP 2.8, HBA 4, HBD 4, PSA 85.35, QED 0.49
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(Cl)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: QXSVYVPMARUKMT-AWEZNQCLSA-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 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.94, ALogP 5.77, HBA 5, HBD 2, PSA 93.06, QED 0.47
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c3ccccc23)ccc1F
InChIKey: ANJHZLCGWRBYOL-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.43, ALogP 5.42, HBA 3, HBD 2, PSA 83.47, QED 0.42
Compound (SMILES): CC(C)(F)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1
InChIKey: NTGWXGVFVHJWLL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 in GLUTag cells assessed as induction of GLP-1 secretion after 2 hrs by ELISA
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 551.57, ALogP 2.86, HBA 10, HBD 0, PSA 117.79, QED 0.38
Compound (SMILES): Cn1ncc2c3c4c(c(-c5c[nH]nc5C(F)(F)F)nc3ccc21)CCCC4
InChIKey: HCKLWCNHGFBMIZ-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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.37, ALogP 4.41, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CC(C)C(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: KPZHEWFZIDTJAY-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 438.48, ALogP 2.88, HBA 7, HBD 3, PSA 114.45, QED 0.57
Compound (SMILES): CCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: SITBEFQCWFXBGL-IHVALESMSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 475.63, ALogP 4.39, HBA 4, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIKey: IMETZJNCTFQBLF-HDQFGVSYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1623.89
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: NBELKEMVBFHPAA-GULCCPCXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 572.11, ALogP 5.44, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccnc5)s4)cnc3c2)cn1
InChIKey: LLLYLCMRIXFFOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 4.53, HBA 6, HBD 0, PSA 48.01, QED 0.48
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@H](Oc3ccnc4ccncc34)C[C@@H]21
InChIKey: RQMKKQCJQKYEIY-BSSRECETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 421.93, ALogP 4.9, HBA 4, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: CEGIOEDDDNGHNS-LVVLYVGBSA-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 726.88, ALogP 0.94, HBA 7, HBD 10, PSA 263.2, QED 0.04
Compound (SMILES): O=C(CCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: UIFKYMJUYHLRDT-YZZVCRKCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 979.19, ALogP 4.43, HBA 10, HBD 4, PSA 181.96, QED 0.15
Compound (SMILES): CCOC(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)n(-c2c(CC)cccc2CC)c1-c1ccccc1
InChIKey: JCZCNUTVNZTRLP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 569.13, ALogP 8.25, HBA 6, HBD 0, PSA 61.19, QED 0.18
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: PVXOGRBWNHUOLQ-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5ncnc6[nH]ncc56)CC4)NC3=O)c(=O)oc2c1
InChIKey: OYORIUJRLUULHG-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 530.63, ALogP 3.22, HBA 8, HBD 2, PSA 123.49, QED 0.35
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)O
InChIKey: XRJSBSYDBZUZPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 437.56, ALogP 3.53, HBA 7, HBD 2, PSA 105.95, QED 0.55
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CCO)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PPQHBKRFSKGEDN-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 554.47, ALogP 2.81, HBA 6, HBD 3, PSA 124.01, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: KDRKEKAPUOUFHT-KHGZNQCXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to recombinant human N-terminal GST-tagged P38alpha MAPK expressed in Escherichia coli using ERKtide as substrate by mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1422.74
Compound (SMILES): N#Cc1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1
InChIKey: TWDARRSXNPFGKY-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.45, ALogP 3.44, HBA 3, HBD 3, PSA 80.71, QED 0.67
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3nc(-c4ccccc4F)cn3c2)CC1
InChIKey: RVWYPDHAPNSWFH-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.48, ALogP 4.2, HBA 4, HBD 2, PSA 66.63, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(C)=O
InChIKey: LJRDEIDZVNCYAA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.94, ALogP 4.26, HBA 7, HBD 0, PSA 91.15, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: UUFRLZFNBOCDER-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells by Dual-Glo luciferase assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 347.37, ALogP 4.22, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
InChIKey: WQWHPPMEWVYOCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 453.56, ALogP 4.45, HBA 6, HBD 0, PSA 50.97, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(Cl)cc3)CCS2(=O)=O)cc1
InChIKey: ZPOPHAPOVHGRIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.98, ALogP 1.64, HBA 5, HBD 1, PSA 100.78, QED 0.73
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)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
InChIKey: UGFPTTBQYABSSY-OKACJEQYSA-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 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 916.14, ALogP 0.56, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: MEMFHTLBWUGBRN-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 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 470.59, ALogP 5.13, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: FQXFPJCBQXLSMF-XNCCSTQDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 0.45, HBA 7, HBD 3, PSA 146.44, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccccc4)n3)cc1)CC2
InChIKey: GGYLNXOOXADNHX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 620.71, ALogP 5.22, HBA 10, HBD 1, PSA 112.86, QED 0.21
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2F)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: MKGIGQPTXXJMDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 530.6, ALogP 3.86, HBA 6, HBD 3, PSA 116.32, QED 0.39