lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O/N=C(/Nc1ccc(F)c(Cl)c1)c1ccc2oc3ccccc3c2c1
InChIKey: IPNVMMMBBDDVKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 354.77, ALogP 5.63, HBA 3, HBD 2, PSA 57.76, QED 0.21
Compound (SMILES): C[C@H](NC(=O)c1cnc2ccc(-c3cnn(C)c3)cn12)c1ccc(Cl)cc1
InChIKey: URUJOGLOBWNDJV-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.85, ALogP 3.88, HBA 5, HBD 1, PSA 64.22, QED 0.58
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(C(=O)N4CCCCC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1
InChIKey: UOUWBJQICGAAFH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.62, ALogP 5.96, HBA 4, HBD 2, PSA 78.74, QED 0.33
Compound (SMILES): Cn1ncc2cc(-c3cc4occ(CNC5CCNC5)c4cc3-c3ccc(C#N)cc3)ccc21
InChIKey: XORCYDBSXODMMM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 447.54, ALogP 4.98, HBA 6, HBD 2, PSA 78.81, QED 0.4
Compound (SMILES): CC1CN(c2ccccc2)CCN1C(=O)CCC1(C)NC(=O)NC1=O
InChIKey: URCGIFGPECNXJQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 344.42, ALogP 1.1, HBA 4, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)c2ccc(F)cc2O1
InChIKey: KVHZOBVERGYFHU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.39, ALogP 3.45, HBA 6, HBD 2, PSA 113.39, QED 0.68
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: AMRVXAAYUFBVIU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 361.43, ALogP 5.21, HBA 2, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CSc1cccc(NC2=C(c3ccccc3C(F)(F)F)C(=O)NC2=O)c1
InChIKey: WZKDNUBCZPPEKK-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.38, ALogP 3.91, HBA 4, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccc(N)cc1)C(=O)NCc1ccc(OCc2ccccc2)cc1
InChIKey: OSAAYUXWUJIVJD-JHOUSYSJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr(3-NO2)-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by FRET assay relative to control
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 607.76, ALogP 4.12, HBA 6, HBD 5, PSA 148.57, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
InChIKey: KMLIXEHILLUNKZ-WZAOXELRSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1395.65
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3ccncc3)cc12
InChIKey: AYEWVYAPASCCNO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.3, ALogP 3.03, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(Br)cc3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: SFJLKCOHVGYPAB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.31, ALogP 4.95, HBA 3, HBD 2, PSA 61.02, QED 0.58
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3Br)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: OLZIQRQJGFDWIR-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.29, ALogP 4.9, HBA 6, HBD 2, PSA 110.3, QED 0.36
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: GARYMSWPOJCPJQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 383.37, ALogP 3.88, HBA 3, HBD 1, PSA 59.22, QED 0.7
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CN3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VTXUNTHLMBMYAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 647.64, ALogP 2.87, HBA 11, HBD 1, PSA 140.89, QED 0.31
Compound (SMILES): Cc1ccc(Oc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cc1
InChIKey: ALDKACGJYHWHBX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 636.7, ALogP 6.26, HBA 8, HBD 2, PSA 137.4, QED 0.18
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccc2)s1
InChIKey: TUXVJNGWRQKZGH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of full length human PXR expressed in human HepG2 cells co-expressing luciferase of CYP3A4 promoter transcription assessed as increase of luciferase activity preincubated for 24 hrs followed by addition of luciferase substrate and measured by hPXR Gene reporter assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.58, ALogP 6.7, HBA 5, HBD 1, PSA 55.12, QED 0.29
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)cc2oc1=O
InChIKey: VXQFEQVBSBWYLC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.51, ALogP 4.51, HBA 8, HBD 2, PSA 113.35, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RLWRFUMOJYUGIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.44, ALogP 1.05, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)C1=C(c2ccc(C)cc2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIKey: IBNSPLWDCCNBIF-LJAQVGFWSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 606.56, ALogP 7.09, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): COc1cc(F)c2nc(-c3cc(C)cc4c(=O)n(C(C)C)cnc34)sc2c1
InChIKey: NMXWNFMUBQHFNI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 383.45, ALogP 4.71, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: YBLRPEOUHPOIDR-KRFMAMIKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: PDWNZMHBWCAOFR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H 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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 587.19, ALogP 6.87, HBA 6, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(-c3ccc(C=O)cc3)cc2)cc1
InChIKey: LYIWIJHEVXYKGQ-LJAQVGFWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 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 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 579.69, ALogP 6.29, HBA 6, HBD 1, PSA 85.3, QED 0.16
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(F)cc3)n2)cc1
InChIKey: RZRVWWNNJZKKDI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.38, ALogP 4.35, HBA 5, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])N1C(=O)[C@@H](O)C[C@@H]1C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: VVMAZBCPOZHTEH-IQOZXTCSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 654.58, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1O)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: QHCWZDTZGRELST-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.29, ALogP 1.45, HBA 8, HBD 2, PSA 128.11, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)cc2F)cc1F
InChIKey: VBLCBSQHABJKEB-BEFAXECRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 581.49, ALogP 5.38, HBA 5, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(OC(F)F)cc2)CC1
InChIKey: SDIUSLFDEJUDDL-QLVMHMETSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.92, ALogP 6.42, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): COCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: NGIMQHAJVSTZIH-PCFCJAIRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 25.25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.79, ALogP 7.37, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: KWVOGOFTJBHEAY-GDLZYMKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: MDM2-p53 Interaction Using a 96-Well Plate Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 μl 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 20° C.) for 20 min with 190 μl 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 4° C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20° C. 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 20° C. 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 chemiluminescence (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)]×100 or as the (RLU detected in the compound treated sample÷RLU of DMSO controls)×100. The IC50 was calculated using a plot of % MDM2 inhibition vs concentration and is the average of two or three independent experiments.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.46, ALogP 5.87, HBA 4, HBD 2, PSA 70, QED 0.39
Compound (SMILES): Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(O)c(=O)n(C3CC3)c12
InChIKey: YIPKUGQJNMRFTR-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch clamp method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.42, ALogP 2.66, HBA 5, HBD 2, PSA 71.49, QED 0.9
Compound (SMILES): C=C(F)C(=O)N1CCN(c2cc(C(=O)NC(C)CN3CCC(C)(O)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: CXJNEZKJSOIYOT-UWVRNBGQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 653.8, ALogP 4.1, HBA 8, HBD 2, PSA 116.04, QED 0.35
Compound (SMILES): Cc1cc(Cl)c2[nH]cc(-c3ccc4ccccc4n3)c2c1
InChIKey: CNFPVKGEEQFFGI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.77, ALogP 5.34, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: MMPLAVIITNNMJR-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 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.8, ALogP 6.19, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1CCN(C1)c1ncnc3c(C)c-2sc13
InChIKey: NOKZPPHIBFZGNL-OAHLLOKOSA-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 ADP-Glo assay
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 536.64, ALogP 3.44, HBA 9, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): Clc1cc(Cl)cc(CO[C@H]2CCCN(Cc3ccc(-c4nn[nH]n4)cc3)[C@H]2c2ccccc2)c1
InChIKey: QENUKLQKXSDNOM-DQEYMECFSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 494.43, ALogP 6.1, HBA 5, HBD 1, PSA 66.93, QED 0.34
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(C(=O)Nc4cnn(C)c4)c3)c2c1
InChIKey: VUQLDCACGWBCKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 426.48, ALogP 4.06, HBA 7, HBD 2, PSA 106.31, QED 0.44
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: PRXGHCUDNWBFEE-VMPREFPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.61, ALogP 4.7, HBA 3, HBD 3, PSA 61.36, QED 0.3
Compound (SMILES): Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1
InChIKey: XXAHBMLWTZGSMK-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.1, ALogP 1.64, HBA 4, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2c(OCCNCc3ccccc3)cccc21
InChIKey: HIDNHCHBEZOPSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.52, ALogP 3.61, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: JQWQTZWAEBOUFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 391.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 520.62, ALogP 1.91, HBA 10, HBD 1, PSA 132.36, QED 0.37
Compound (SMILES): CO[C@H]1CC[C@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1
InChIKey: JPOWZUHXAXNZNE-WJYNOGRTSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.44, ALogP 4.95, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: UPSHPMCRNWVSEG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.36, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): CNc1nc(N2CCN(C)CC2)nc(N2CC(C(=O)NCc3ccccc3C(F)(F)F)C2)n1
InChIKey: PZWJADOBKSHTRD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.5, ALogP 1.44, HBA 8, HBD 2, PSA 89.52, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: MCRHIHOQPHSEMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 645.67, ALogP 4.02, HBA 10, HBD 1, PSA 131.66, QED 0.29
Compound (SMILES): CN(C)CCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: RPSWLSLCCJIZQI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 431.37, ALogP 4.92, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNC)[C@H]1NC(C)=O
InChIKey: VDPOHMWXIJQLRS-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 356.42, ALogP 0.28, HBA 5, HBD 5, PSA 128.79, QED 0.4
Compound (SMILES): COC(=O)c1oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc2c1C
InChIKey: MLGZEMCSAVZOGF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.78, ALogP 4.26, HBA 7, HBD 1, PSA 90.14, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1cc2cc(Br)ccc2o1
InChIKey: DHDPKDJHUFNFIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 410.25, ALogP 3.49, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): C=C(C)COc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: MBFOSWDNFUUHSD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.34, ALogP 4.29, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(-c2c[nH]c3cc(F)ccc23)cn1)N1CCNCC1
InChIKey: NGLVQPMFIGBUNR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in HEK293E cells assessed as reduction in N-formylkynurenine formation using tryptophan as substrate measured after 24 hrs by HPLCC based UV spectrometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 360.41, ALogP 1.96, HBA 4, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2nc3cc(O)c(O)cc3s2)C(C)(C)C)cc1
InChIKey: FAZAMKCOWDQOOT-QGZVFWFLSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.55, ALogP 3.35, HBA 7, HBD 4, PSA 128.62, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn([C@@H](C)c2ccccc2)c1=O
InChIKey: AYQUCQJYWKQBRS-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 1.71, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: AIJOIVVONSGANY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 873.96, ALogP 8.39, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: HTBMJFSKPXFKSF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.61, ALogP 3.88, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C#N)n1
InChIKey: LYLGAZUVNSZMQC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 460.42, ALogP 3.19, HBA 8, HBD 2, PSA 130.64, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: YUBBAHMLRPLALY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 332.38, ALogP 1.44, HBA 4, HBD 1, PSA 89.7, QED 0.92
Compound (SMILES): Nc1ncnc2[nH]cc(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)c12
InChIKey: ABXVJDAAJIHQCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 538.58, ALogP 4.85, HBA 7, HBD 3, PSA 127.92, QED 0.28
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccco4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: RHMWPBQXMGTTNW-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: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.61, ALogP 5.6, HBA 5, HBD 1, PSA 83.22, QED 0.41
Compound (SMILES): NCc1ccc(-c2ccc3cc(C(=O)NCC4CCNCC4)[nH]c3c2)cc1
InChIKey: KIPDVSHGKVLZDQ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 362.48, ALogP 3.02, HBA 3, HBD 4, PSA 82.94, QED 0.56
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(C)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: YGMLLFAUADCZIB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 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 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 509.69, ALogP 5.06, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): Cc1ccn(-c2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: ZFSJIUXITMYVHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.57, ALogP 4.25, HBA 5, HBD 1, PSA 68.06, QED 0.48
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QDLLMJYKJXHXIA-XNWXRBIGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 676.78, ALogP -0.11, HBA 9, HBD 8, PSA 230.95, QED 0.08
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc2nc(-c3ccccc3OC(F)(F)F)nn2c1
InChIKey: AKTNDWRBZJVOMA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.37, ALogP 4.01, HBA 6, HBD 2, PSA 93.44, QED 0.5
Compound (SMILES): COc1ccccc1Nc1c[nH]c(=O)c(-c2cccc3[nH]ccc23)c1
InChIKey: BWZKXENFKWHULN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 331.38, ALogP 4.28, HBA 3, HBD 3, PSA 69.91, QED 0.52
Compound (SMILES): Brc1cccc(-c2nnc(SSc3nnc(-c4cccc(Br)c4)[nH]3)[nH]2)c1
InChIKey: MCFBGGUNGFMTMJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 92.34 nM (pChEMBL 7.039999961853027)
Descriptors: MW 510.24, ALogP 5.58, HBA 6, HBD 2, PSA 83.14, QED 0.34
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCC3CCCNC3)c(=O)oc2c1
InChIKey: AVNDTTJEONTSIB-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 415.53, ALogP 3.22, HBA 6, HBD 2, PSA 83.81, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QTVOPLNICFPHFV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 498.61, ALogP 2.66, HBA 7, HBD 5, PSA 141.26, QED 0.14
Compound (SMILES): CN1C(=O)C(C(=O)NC(C)(C)C)(N2CCCC2=O)c2ccccc21
InChIKey: KUTDAEBPZYXGTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 1.4, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cc1cc2c(-c3cncc(CO)c3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: WQPQQRVHJTZSFA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 422.53, ALogP 2.01, HBA 7, HBD 4, PSA 120.16, QED 0.46
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(Cl)cc3)cccc21
InChIKey: YYPJCRKNQACLNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 341.91, ALogP 4.88, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: SEBZAIOJCOKHMQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.44, ALogP 5.64, HBA 5, HBD 2, PSA 97.75, QED 0.34
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIKey: CZAOLJRNHMCVOG-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 443.46, ALogP 2.64, HBA 8, HBD 0, PSA 98.92, QED 0.6
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3ccc(Cl)nc3)ccc12
InChIKey: XTVQOYJBJZPUKG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.87, ALogP 3.61, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): COc1cccc(N2CCN(CCCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: YFEJBGVBMBXWMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 407.51, ALogP 3.28, HBA 5, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: BTVFFCPKLAMSMP-KZXPPTAISA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1168.28
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(OC(F)(F)F)cc1
InChIKey: YDXKHFMUCKANQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.26, ALogP 3.71, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1
InChIKey: DQOWVAQFOQHAFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 4.5, HBA 8, HBD 0, PSA 86.45, QED 0.35
Compound (SMILES): CC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ORGSYOYPBHRLOD-PXXJPSRFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIKey: BOYXDQQQBLUNSC-KMTFETDRSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1078.31
Compound (SMILES): CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(C(F)(F)F)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
InChIKey: SHTUDMBEXZRMKE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 889.01, ALogP 8.55, HBA 11, HBD 3, PSA 166.04, QED 0.05
Compound (SMILES): N#Cc1cc(-c2nccc(O)n2)ccc1OCc1ccc(F)cc1
InChIKey: CAIVKPRRHNHSJA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 321.31, ALogP 3.44, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): NC(=O)c1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12
InChIKey: RXEJSOQJXKEINS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.16, HBA 3, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc([C@@H](C)c2ccccc2)n1
InChIKey: VGUKTEKHFHLCSV-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.4, ALogP 2.49, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): NCCCCCC1(C(=O)O)CCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: QAGLSNXWEACUTA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.27, ALogP 1.78, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): O=C(O)Cc1coc2cc(-c3ccccc3)ccc12
InChIKey: UIXZLSWUYGJHOL-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 1137000 nM (pChEMBL 2.940000057220459)
Descriptors: MW 252.27, ALogP 3.73, HBA 2, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): N#Cc1ccc(C(=O)NCc2ccccc2CN2CCc3cc(O)c(O)cc3C2)cc1
InChIKey: QEYMQXWYAIZBBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.48, ALogP 3.46, HBA 5, HBD 3, PSA 96.59, QED 0.56
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1
InChIKey: OXTUEPHEEDUGGB-LBPRGKRZSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.43, ALogP 5.11, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc2nc(-c3ccc(OC(F)(F)F)cc3)nn2c1
InChIKey: BRMHBRNOZSGMHT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.37, ALogP 4.01, HBA 6, HBD 2, PSA 93.44, QED 0.5
Compound (SMILES): Fc1cccc2nc(NCCc3ccccc3)nc(Nc3ccon3)c12
InChIKey: MSSPUQWXXCTHAQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 4.16, HBA 6, HBD 2, PSA 75.87, QED 0.54
Compound (SMILES): C=CCn1c(SCCCCCC(=O)NO)nnc1-c1ccncc1
InChIKey: YBHOPFXYPZVHFF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 11720 nM (pChEMBL 4.929999828338623)
Descriptors: MW 347.44, ALogP 2.68, HBA 7, HBD 2, PSA 92.93, QED 0.23
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: ADCBLHBEUZSYCC-ZDUSSCGKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 303.36, ALogP 2.81, HBA 5, HBD 2, PSA 90.38, QED 0.82
Compound (SMILES): Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8ncc(Cc9ccc(F)cc9)cc87)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: IODBOTCCGBUXBQ-KENLXIIISA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1114.41
Compound (SMILES): CN1CCC(CNc2nc(Nc3ccc(C#N)nc3)ncc2C(F)(F)F)CC1
InChIKey: NLDBNFVLLIFMLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 185.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.4, ALogP 3.26, HBA 7, HBD 2, PSA 89.76, QED 0.81
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2CC(=O)N1CCOCC1
InChIKey: IDNPBYCFAWFZOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 507.55, ALogP 4.19, HBA 9, HBD 1, PSA 129.09, QED 0.41