lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(C(=O)NCc4ccc(Cl)cc4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: WGSMGCQRARNUKF-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 494.98, ALogP 4.59, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): C[C@H](C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C(=O)O
InChIKey: YZHKXNOTUMKJLP-KDOFPFPSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 541.49, ALogP 5.72, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Oc3cc(NC)ncn3)cc2)c1
InChIKey: FJUSMFQKFHWCSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.42, ALogP 4.52, HBA 5, HBD 3, PSA 88.17, QED 0.6
Compound (SMILES): COc1ccc([C@H](C)NC(=O)COc2nc3ccc(NC(=O)c4ccc(OC)c(C)c4OC)cc3s2)cc1
InChIKey: VWTROQZQJCJGDZ-KRWDZBQOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 535.62, ALogP 5.14, HBA 8, HBD 2, PSA 108.01, QED 0.29
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3ccc(C)c(C)c3)c2C1=O
InChIKey: KBQQMITWZOEKNP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 233.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 566.66, ALogP 3.93, HBA 6, HBD 2, PSA 111.81, QED 0.35
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCN)C(N)=O
InChIKey: HFNDZCHWNZIJBF-CPCREDONSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 681.84, ALogP 1.95, HBA 6, HBD 9, PSA 234.1, QED 0.04
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1cc3c(cc1Br)OCO3)C(=O)C2
InChIKey: WPXZHBZPULXOAK-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 397.62, ALogP 2.29, HBA 6, HBD 1, PSA 90.57, QED 0.78
Compound (SMILES): Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: UBVFSVDGHDABFK-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1144.44
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(C(C)C)c1
InChIKey: OUOLUJJUTKLZTN-GRSHGNNSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 336.41, ALogP 5.75, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CC(C(F)(F)F)CC2
InChIKey: RBXFOVQKVXUOEG-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 425.34, ALogP 5.19, HBA 3, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)OC(C)C)c1
InChIKey: YXMQYIZUPKQHRP-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.46, ALogP 4.15, HBA 6, HBD 3, PSA 114.54, QED 0.48
Compound (SMILES): N#CN1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: YVXGEKWERVIGOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 13238 nM (pChEMBL 4.880000114440918)
Descriptors: MW 426.48, ALogP 3.88, HBA 6, HBD 2, PSA 112.44, QED 0.47
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(Cc4ccccc4)oc3c21
InChIKey: TZPKUNCVRHYVFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 334.42, ALogP 3.97, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: NYFLHEBKOKICKI-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 380.29, ALogP 2.76, HBA 7, HBD 1, PSA 107.88, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)cc2)cc1
InChIKey: FTJPJPLFVVEFSY-ZDCRTTOTSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 711.87, ALogP 1.97, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): CC12CC3CC(C)(C1)CC(NS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1)(C3)C2
InChIKey: CQPIEFONMMNTCA-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 404.53, ALogP 3.23, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CC[C@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-KVUQKWMSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): Cc1oc(/C=C/c2ccc(OCCCN3CCCC3)cc2)cc(=O)c1O
InChIKey: JLUPRGCLOPDKDV-JXMROGBWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 355.43, ALogP 3.69, HBA 5, HBD 1, PSA 62.91, QED 0.77
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: AVCLYDGYOCAABM-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.4, ALogP 4.33, HBA 3, HBD 2, PSA 61.02, QED 0.69
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3=CCNCC3)cc2)cc1
InChIKey: ADXRRPMDAOXYRV-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.61, ALogP 4.02, HBA 6, HBD 3, PSA 85.09, QED 0.5
Compound (SMILES): C[C@@H]1CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: KXADAXCTIOUNBQ-LLVKDONJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 280.34, ALogP 2.03, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QTECJQOZTQHYKR-UBJXRDOQSA-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 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 674.89, ALogP 2.12, HBA 8, HBD 6, PSA 176.15, QED 0.09
Compound (SMILES): Cc1nc2c3cc(-c4ccnn4C)ccc3[nH]c(=O)n2n1
InChIKey: MIUSPGVKIHGHBC-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 280.29, ALogP 1.28, HBA 6, HBD 1, PSA 80.87, QED 0.57
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIKey: QGUBOPJCHFVENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 488.6, ALogP 4.49, HBA 6, HBD 1, PSA 80.95, QED 0.38
Compound (SMILES): Cc1cc(C#CC=C2CCNCC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YOULKJBSTVLPEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into cDNA measured after 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.53, ALogP 5.16, HBA 6, HBD 2, PSA 82.86, QED 0.55
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(Cc1ccccc1)C(=O)O)[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: UXYKNAHMVVRQER-HTXWFFSLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 80.56 nM (pChEMBL 7.090000152587891)
Descriptors: MW 3014.33
Compound (SMILES): COC(=O)/C=C/C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: PPARMNRYVUWAPD-CFGKVWFZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 619.1, ALogP 4.83, HBA 9, HBD 0, PSA 110.52, QED 0.22
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: KWEXLOGIZOTABQ-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 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 444.55, ALogP 4.63, HBA 3, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)N(C(=O)c3ccccc3)c3ccccc32)cc1
InChIKey: YUAVPJJQZISOOM-MEFGMAGPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.5, ALogP 1.45, HBA 7, HBD 3, PSA 151.03, QED 0.36
Compound (SMILES): Fc1cc(Cl)c2[nH]cc(-c3ccc4ccccc4n3)c2c1
InChIKey: KPQUVEANPXKKDV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 296.73, ALogP 5.18, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@]12O
InChIKey: PLPXOWZTDPJPHC-HSTQIINISA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 526.63, ALogP 2.96, HBA 8, HBD 2, PSA 122.66, QED 0.33
Compound (SMILES): CN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cccc(Cl)c1Cl
InChIKey: LXDJWOAQVNGSEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 321.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.41, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(-c4cnn(C)c4)cccc3[nH]2)n1
InChIKey: NOQMWRAHALCPKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 426.48, ALogP 4.06, HBA 7, HBD 2, PSA 106.31, QED 0.44
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)n3)n2)C[C@@H]1O
InChIKey: RZAVZYBRGRFZIG-MRRJBJDNSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.96, ALogP 0.77, HBA 11, HBD 3, PSA 175.21, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: OOCHAEXQDCHBFA-MSRYAYHYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2295.62
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN2CCN(C)CC2)c(I)c1
InChIKey: OXBHSOKZWPFHLN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 686.37, ALogP 6.23, HBA 5, HBD 0, PSA 45.92, QED 0.14
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VVQFSZLHAOOPPI-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 548.55, ALogP 3.68, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(F)F)n1)CN(C)CC2
InChIKey: QVBLNESWDRSUKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 468.51, ALogP 4.17, HBA 7, HBD 3, PSA 105.4, QED 0.48
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)sc2c1
InChIKey: AWMVITFYNBJOTG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 571.46, ALogP 7.44, HBA 7, HBD 1, PSA 92.35, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2CC(=O)N3Cc2ccccc2)C1
InChIKey: NKZAARTZOVUBBE-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.62, ALogP 4.39, HBA 5, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): Cn1cc(-c2c(-c3ccccc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
InChIKey: ZSELLWZFERGIPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 427.44, ALogP 2.86, HBA 8, HBD 1, PSA 103.99, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)CCCl)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: GZSLEKOVSOOBRV-XIEOCDCISA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 416.86, ALogP 4.69, HBA 5, HBD 1, PSA 90.7, QED 0.28
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1Cl
InChIKey: IBKKTRVUMQNSHW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.8, ALogP 3.31, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2c1CSCC2
InChIKey: NQEBFOWFZVGCIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.63, ALogP 3, HBA 9, HBD 3, PSA 139.79, QED 0.45
Compound (SMILES): CNCCC(Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1
InChIKey: TUHXGNRBIKAYKL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.41, ALogP 2.49, HBA 5, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: NOWPLIKCRDWHID-LVBXKIJJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2171.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YIFYGPPLHVPKOD-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 by calcium aequorin assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1162.37
Compound (SMILES): CCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIKey: PNUWAWMSRFITMA-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.54, ALogP 2.89, HBA 7, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C#N)cc3)CC2)cc1
InChIKey: KOSPEUGZVCRJPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO-K1 cells at -90 mV holding potential by automated Q-patch clamp method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.59, ALogP 4.95, HBA 6, HBD 1, PSA 80.67, QED 0.42
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(OC)c5)ncc4Cl)cc3C2=O)c1
InChIKey: ZGQSFMMEFPVNJO-PUAOIOHZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 607.04, ALogP 4.29, HBA 9, HBD 3, PSA 138.8, QED 0.24
Compound (SMILES): O=C(CCCc1cc2ccccc2[nH]1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WUZKCOPCMADHEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.45, ALogP 3.79, HBA 4, HBD 2, PSA 79.78, QED 0.55
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F
InChIKey: LHWABYLWRJNIIY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 374.35, ALogP 3.43, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): CCOCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O
InChIKey: JMGLHIPTUWXXQE-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.9, ALogP 4.64, HBA 7, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(CC(=O)O)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: NOGCISIMWDRHPJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 567.43, ALogP 6.42, HBA 7, HBD 3, PSA 122.67, QED 0.2
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: JISLYHZGPUPOHU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): COCCCN(C)c1nccc(-c2cnn3ncccc23)n1
InChIKey: KVJGHBMQKLQYHS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 298.35, ALogP 1.66, HBA 7, HBD 0, PSA 68.44, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@H]1CC[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: DKDRWYCDBWRACT-KDYLLFBJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.48, ALogP 4.04, HBA 6, HBD 2, PSA 93.94, QED 0.7
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(I)c1
InChIKey: QRDPIXVRUUTUSL-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 472.33, ALogP 4.52, HBA 3, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): CC(C)c1nc2c3cc(Cl)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: NCUHYKMSGMLCKW-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 297.14, ALogP 3, HBA 4, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1
InChIKey: AEABAQFUEQKRPG-KNRWOZJTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 658.79, ALogP 4.69, HBA 10, HBD 1, PSA 131.09, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(Br)cc2)cc1
InChIKey: RBXABKBBGBVXSD-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 stopped flow CO2 hydration assay
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.28, ALogP 1.82, HBA 4, HBD 3, PSA 101.29, QED 0.69
Compound (SMILES): COc1ccc2c(c1)nc(C)c1cccn12
InChIKey: GXEGBKDERTVXLU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.8, HBA 3, HBD 0, PSA 26.53, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nnccc3c2)cnc1Cl)c1ccccc1
InChIKey: MNLLWCDFQZHDSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 19.37 nM (pChEMBL 7.710000038146973)
Descriptors: MW 396.86, ALogP 4.15, HBA 5, HBD 1, PSA 84.84, QED 0.52
Compound (SMILES): COc1ccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: PXEIGYMKOKMIOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3cccs3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: AMNQENWIRCFNKC-QOIYZWAUSA-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 464.43, ALogP 4.2, HBA 7, HBD 2, PSA 110.3, QED 0.44
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C)C(N)=O)c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: HSBGBUSPZFVWKO-MQFNKAHWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2121.4
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(N2CCCCC2)cc1
InChIKey: HILONWBPYWAJPJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 566.11, ALogP 8.94, HBA 5, HBD 0, PSA 57.74, QED 0.21
Compound (SMILES): COc1cccc(CNc2cc3c(=O)n4c(nc3cc2C)CCC4)c1O
InChIKey: YWVUFDZNTCBLDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 351.41, ALogP 2.98, HBA 6, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): CN(C)Cc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
InChIKey: NERLHNQOXJXDPS-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 292.77, ALogP 2.24, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2c(F)cccc2Cl)n(-c2cccc(Cl)c2)n1
InChIKey: SGUSTOUEYBOQJA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.34, ALogP 5.47, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(C)c(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCC4)CC3)c2n1
InChIKey: KKNIZILPMRKBCZ-PLQXJYEYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 573.74, ALogP 4.39, HBA 9, HBD 2, PSA 104.62, QED 0.43
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(F)C3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: GVPMZINPAXOIHQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 724.32, ALogP 7.37, HBA 7, HBD 2, PSA 89.86, QED 0.12
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: BZTIQVPFGTXSNZ-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.47, ALogP 3.1, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3c(F)cc(C(=O)NO)cc3F)ccc2c1
InChIKey: DMVJLNPNMRXUCQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.48, ALogP 4.83, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): CC1CCCC(N2C(=O)OC(C(C)C)c3cnc(Nc4cc(F)c(O)c(F)c4)nc32)C1
InChIKey: OURZILKNIZGDQN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.47, ALogP 5.44, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Cl)c3c2c2c1CCCCC2
InChIKey: FMVRUFVKKNNMQL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 405.81, ALogP 5.44, HBA 3, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl
InChIKey: KTDQGQFRRTZMBJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 514.39, ALogP 5.32, HBA 6, HBD 3, PSA 119.9, QED 0.29
Compound (SMILES): Cc1nc2ccc(/N=C/c3ccc(F)cc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: JBQBVFYCTSSMLT-RPPGKUMJSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 431.86, ALogP 5.5, HBA 6, HBD 1, PSA 75.67, QED 0.38
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccc(Cl)cc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: SJBSKTMWEMUCQF-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 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 492.84, ALogP 4.79, HBA 6, HBD 2, PSA 110.3, QED 0.4
Compound (SMILES): O=C(O)c1cc2cc3cc(C(=O)O)c(=O)oc3c(O)c2oc1=O
InChIKey: ZZIRZFOBUDJXAR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 318.19, ALogP 1, HBA 7, HBD 3, PSA 155.25, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccccn3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: SOHIKOGCIIDIJS-TUHVGIAZSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): CCn1cnc2c(-c3nc4c(s3)CCCC4)cc(C)cc2c1=O
InChIKey: ULKVXOINHUJMCE-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 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 325.44, ALogP 3.73, HBA 5, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): O=C(O)c1cccc(COc2ccc(OC(F)(F)F)cc2Cl)c1
InChIKey: OCCKZAOHVOLFGT-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 346.69, ALogP 4.52, HBA 3, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): C[C@H](Cc1ccccc1)Oc1ccc(-c2nnn(C[C@@H](N)CC(=O)O)n2)cc1
InChIKey: KXEKRRRRNMXMJG-PBHICJAKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 381.44, ALogP 2.15, HBA 7, HBD 2, PSA 116.15, QED 0.58
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)NO)CC3)cc2)ncc1Cl
InChIKey: CNAYNQWGHVWOQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 117.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 510, ALogP 3.69, HBA 8, HBD 5, PSA 131.51, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: ABNVITYPBOODBU-ZGELKJLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 606.76, ALogP 6.35, HBA 6, HBD 1, PSA 69.26, QED 0.32
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIKey: RXSPMQWZEIHVDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human 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 = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 503.01, ALogP 4.51, HBA 5, HBD 3, PSA 103.01, QED 0.34
Compound (SMILES): Cc1ccc(CN2CCN([C@H]3CCCC[C@@H]3NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: YLZOEYZPTAYOIS-ZEQRLZLVSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.61, ALogP 3.4, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: IPEXWMRLQXTKEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2 phosphorylation at C-terminal ser2 residue incubated for 4 hrs by In-cell Western analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.54, ALogP 4.02, HBA 5, HBD 2, PSA 81.69, QED 0.57
Compound (SMILES): COC(=O)C(C)NC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: QQRHSZYLLPEVMX-RUINGEJQSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 440.46, ALogP 0.2, HBA 7, HBD 2, PSA 134.77, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCCc2nnn[nH]2)nn1C1CCCC1
InChIKey: JVVFYCVTLHIGJD-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 593.73, ALogP 2.92, HBA 10, HBD 3, PSA 152.18, QED 0.26