lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCC(=O)N[C@H]1CSCc2ccccc2CSCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YQBOPHYEDYTCFZ-VLOLPVCOSA-N
Target: EH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4M9
Assay: Inhibition of fluorescence-labelled cNPF1 probe binding to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells pretreated for 30 mins followed by fluorescence-labelled cNPF1 probe addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1142.32
Compound (SMILES): CN(CCc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(O)cc1
InChIKey: ZEMGECSGMGVSTR-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 311.43, ALogP 4, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1cccc(C(=O)O)c1)NO
InChIKey: UCDCHRFACRGEEZ-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.34, ALogP 1.89, HBA 4, HBD 3, PSA 89.87, QED 0.54
Compound (SMILES): Cc1ccc(C[C@@H]2C(=O)Nc3cc(Cl)ccc3C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: XJGZLTXWWKYEBL-JOCHJYFZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 448.91, ALogP 4.55, HBA 3, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@H](NC(=O)[C@H]3C[C@H](O)C3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: SACXNNLVISVGPL-OESNXZKLSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.61, ALogP 3.84, HBA 7, HBD 5, PSA 119.4, QED 0.31
Compound (SMILES): COc1ccnc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)c1
InChIKey: ZUKQQYGHLFIREM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.38, ALogP 3.82, HBA 6, HBD 1, PSA 89.89, QED 0.54
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: AXSMYGHEHYPQSD-QTFGGGKDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 738.9, ALogP 3.83, HBA 9, HBD 3, PSA 169.44, QED 0.34
Compound (SMILES): COc1ccc(-c2cc3ccc(C)cc3oc2=O)nn1
InChIKey: PVXBIZPBCKHTBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 268.27, ALogP 2.57, HBA 5, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3C(=O)/C(=C/c3ccc(O)c(O)c3)C2c2ccc(O)c(O)c2)cc1
InChIKey: AWDUUUPCCHYXER-HYARGMPZSA-N
Target: Trans-sialidase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q26964
Assay: Inhibition of Trypanosoma cruzi trans-sialidase using Trifluoromethylumbelliferyl alpha-sialoside as substrate by UV/visible spectrophotometer
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.57, ALogP 5.03, HBA 7, HBD 4, PSA 135.37, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1-c1ccc(OC)cc1
InChIKey: FDYDAIWYKWFPBW-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 536.63, ALogP 4.2, HBA 9, HBD 1, PSA 85.28, QED 0.43
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: NBWIIBXFIZOFCL-NRFANRHFSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.77, ALogP 5.55, HBA 3, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(N(CCCl)CCCl)cc1)NO
InChIKey: YKRPYLZHNJSUEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 (482 residues) expressed in baculovirus infected insect cells preincubated with enzyme followed by flour de lys-green substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.34, ALogP 3.76, HBA 4, HBD 3, PSA 81.67, QED 0.2
Compound (SMILES): COc1c(Br)cc(Br)cc1/C=C/c1nnc(-c2cc(C)cc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: HMUULNNCICHVSC-BQYQJAHWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 595.25, ALogP 6.1, HBA 6, HBD 1, PSA 98.08, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2CCCC(=O)N/N=C/c2ccc(O)c(O)c2O)n(C)c1=O
InChIKey: XHCLEDFUONOPHD-MZJWZYIUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 521.53, ALogP 1.09, HBA 12, HBD 5, PSA 176, QED 0.12
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3Cl)c(SCc3cccc(F)c3)nc21
InChIKey: DJFOUQFRAAFZEP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.87, ALogP 4.2, HBA 6, HBD 0, PSA 52.71, QED 0.38
Compound (SMILES): Fc1ccccc1-c1n[nH]c2c1CCNCC2
InChIKey: QAURIZRGIXYMSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 231.27, ALogP 1.9, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)Nc3c2cccc3P(c2ccccc2)c2ccccc2)cc1
InChIKey: PJJREZKNJXHGKD-ZWXJPIIXSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 5 mins by agarose gel electrophoresis
Measurement: IC50 = 44790 nM (pChEMBL 4.349999904632568)
Descriptors: MW 501.59, ALogP 7.58, HBA 1, HBD 1, PSA 12.03, QED 0.24
Compound (SMILES): O=C1OCCN1C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ZCWCYFRLHJOVFC-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.28, ALogP 3.07, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): COc1ccc(C/C=C/Cc2ccc(OC)cc2)cc1
InChIKey: XSGBMQQNCRIMDD-ONEGZZNKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mPGES1 in mouse 3T3L1 cells assessed as reduction in PGE2 production after 1 hr by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.36, ALogP 4.05, HBA 2, HBD 0, PSA 18.46, QED 0.74
Compound (SMILES): NCc1ccc(-n2cnc3ccc(-c4ccnc5[nH]ccc45)cc32)cc1
InChIKey: DFWSFSFNBJWHKD-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.4, ALogP 4.03, HBA 4, HBD 2, PSA 72.52, QED 0.52
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)NC1CCNCC1
InChIKey: DTKLJKGDJUAEEK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 460.6, ALogP 1.82, HBA 7, HBD 4, PSA 101.47, QED 0.31
Compound (SMILES): COc1ccc(C(=N)N)cn1
InChIKey: FVGLKDNCBWAFST-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.17, ALogP 0.37, HBA 3, HBD 2, PSA 71.99, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: FEUALTSGLCXGEJ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of Nox4 in HASMCs assessed as reduction in TGFbeta-induced increase in smooth muscle alpha actin level pretreated for 30 mins followed by TGFbeta stimulation after 24 hrs by Western blot analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 414.41, ALogP 3.74, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3nccc(OC)c3OC)c12
InChIKey: GCJNNJZLCNTFBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.42, HBA 8, HBD 2, PSA 104.41, QED 0.54
Compound (SMILES): S=C(Nc1ccc2[nH]ccc2c1)Nc1cccc2cnccc12
InChIKey: ZXIUXFLRNUUQPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 318.41, ALogP 4.53, HBA 2, HBD 3, PSA 52.74, QED 0.48
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3ccc(C(N)=O)cc3)ccc2N1C(C)=O
InChIKey: NPWHUNXHOXKFRM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.52, ALogP 4.6, HBA 3, HBD 1, PSA 66.64, QED 0.66
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4oc(C)nc4cc3C[C@@H](O)[C@@H]12
InChIKey: MEXAYNBVZBMZGN-RARDXLECSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.42, ALogP 3.29, HBA 5, HBD 1, PSA 72.56, QED 0.8
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc([N+](=O)[O-])c2)n1
InChIKey: AIZZLOYYBMQNTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.92, ALogP 4.33, HBA 9, HBD 1, PSA 105.89, QED 0.4
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: KWCIRCOTVTXJGQ-JYQPVIDPSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum trypanothione reductase using T[S]2 as substrate preincubated for 5 mins followed by substrate and NADPH addition measured for 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1406.78
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C
InChIKey: YFLYHTKEBQQZOC-JXKNLEPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.57, ALogP 3.44, HBA 6, HBD 1, PSA 97.74, QED 0.38
Compound (SMILES): CC(=O)N1c2ccc(-c3cccs3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: CMAUHLPZEGZJFI-SUMWQHHRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 1 (49 to 170 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 372.49, ALogP 4.74, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): C/C(=N\Nc1cc(C)nc2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O
InChIKey: HRKIWEVPYGRBLN-MFKUBSTISA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant His-6 tagged human APE1 expressed in Escherichia coli C41(DE3) using 5'-(F)-CGACTXTTGAATTGACACGCCATGTCGATCAATTCAATAGTCG-(D)-3' as substrate measured every 12 secs by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 415.45, ALogP 3.6, HBA 8, HBD 1, PSA 82.67, QED 0.41
Compound (SMILES): CCCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl
InChIKey: SQORTZUCYVJUBR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.97, ALogP 5.07, HBA 4, HBD 1, PSA 59, QED 0.62
Compound (SMILES): OCCCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1F
InChIKey: VAZSTPJUTGQHNF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.82, ALogP 5.93, HBA 3, HBD 1, PSA 34.39, QED 0.46
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: ZGTWGFJNQVGSGG-SEYDZQODSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase1 expressed in Escherichia coli using AC-WEHD-AMC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.52, ALogP 1.02, HBA 7, HBD 3, PSA 137.93, QED 0.56
Compound (SMILES): CSc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: DPCTTZYLMZLHQE-PTNGSMBKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20s immunoproteasome beta2 trypsin-like activity in human spleen using Boc-Leu-Arg-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 326.45, ALogP 3.67, HBA 3, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1F
InChIKey: CUBDGLIBZGKXKQ-ZBLYBZFDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.63, ALogP 8.48, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): c1cc(Nc2nc(N3CCCCC3)nc3c2ncn3C2CCCC2)ccc1CN1CCOCC1
InChIKey: JDFSZUCOJWNMNS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.61, ALogP 4.51, HBA 8, HBD 1, PSA 71.34, QED 0.58
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(OC4CC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: DSELQYYUAIUYPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 515.58, ALogP 1.98, HBA 12, HBD 1, PSA 124.88, QED 0.35
Compound (SMILES): Nc1nc2[nH]c(CCC#Cc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)n3)cc2c(=O)[nH]1
InChIKey: XOTHLEQQKQOJFM-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.43, ALogP 0.26, HBA 7, HBD 6, PSA 204.15, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCCCCC[C@](C)(N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FCGIKWSCRARHTA-JKRYBRSWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 826.09, ALogP 3.34, HBA 9, HBD 8, PSA 246.28, QED 0.11
Compound (SMILES): C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccccc1
InChIKey: LPZWHIHDTJSILA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.39, ALogP 3.31, HBA 4, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC(=O)NC1CCNCC1
InChIKey: ATGZTYZIJLPEPP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 474.63, ALogP 2.21, HBA 7, HBD 4, PSA 101.47, QED 0.29
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(-c4noc(=O)[nH]4)cc3)nc2c1
InChIKey: ZEONAWCOYVHXMU-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.32, ALogP 5.55, HBA 7, HBD 2, PSA 123.25, QED 0.31
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cn[nH]c4)cc(Cl)cc32)cc(C)c1F
InChIKey: LQWMWGHMEJJGGH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.94, ALogP 4.29, HBA 5, HBD 2, PSA 61.77, QED 0.5
Compound (SMILES): COc1ccc(-n2nnc(-c3cc(OC)ccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: IXGFDOCTQYXDBG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.42, ALogP 4.62, HBA 7, HBD 1, PSA 91.16, QED 0.44
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc(OC)c1OC
InChIKey: GULOANVCIIOIBH-MDWZMJQESA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 64890 nM (pChEMBL 4.190000057220459)
Descriptors: MW 352.42, ALogP 4.39, HBA 6, HBD 0, PSA 64.37, QED 0.64
Compound (SMILES): CCC/C=C/n1nc(C(C)(C)C)cc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GUIPIMNJMYAAKS-FMIVXFBMSA-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 intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 464.61, ALogP 4.38, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCCCCNCCCCN)(C3)C2.Cl
InChIKey: HEWXEUBUXSCRKT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat brain GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 321.55, ALogP 3.43, HBA 3, HBD 3, PSA 50.08, QED 0.54
Compound (SMILES): N#CC1(c2ccccc2)CCN(S(=O)(=O)c2cnc3ccc(-c4cncc(F)c4)nn23)CC1
InChIKey: OGJUFKWPPBAXPN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP 3.18, HBA 7, HBD 0, PSA 104.25, QED 0.46
Compound (SMILES): COc1cccc(COc2ccc(CCN)cc2)c1.Cl
InChIKey: LNAJZTIHCHVMBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.33, ALogP 2.78, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: XKEZTSHHHMECRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 618.78, ALogP 6.9, HBA 7, HBD 2, PSA 94.48, QED 0.14
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CCC[C@H]2CS1
InChIKey: UIAVKAKVAXWNHJ-WLRWDXFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.44, ALogP 3.67, HBA 5, HBD 2, PSA 80.37, QED 0.84
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: WKRQYZYBADIGGU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 617.75, ALogP 5.3, HBA 10, HBD 1, PSA 133.36, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)O)cc1
InChIKey: GXGKMCAXANWDLJ-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.59, ALogP 5.91, HBA 4, HBD 1, PSA 79.2, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CN)c2)cc2c1OCC2)C(=O)O
InChIKey: REXRHLXGEVCBIP-FQEVSTJZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 586.7, ALogP 2.06, HBA 8, HBD 7, PSA 209.72, QED 0.09
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCC6)c5c4)n3)ccc2C1
InChIKey: IOVHSIMFGUMNQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 475.55, ALogP 5.32, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): COc1cc(Cl)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: MECDFEWXMIUNSU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.95, ALogP 4.95, HBA 8, HBD 2, PSA 119.24, QED 0.38
Compound (SMILES): Cc1cccc2cc(-c3ccc(Cl)nn3)c(=O)oc12
InChIKey: ZJONMHHKRXPFOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 22710 nM (pChEMBL 4.639999866485596)
Descriptors: MW 272.69, ALogP 3.21, HBA 4, HBD 0, PSA 55.99, QED 0.64
Compound (SMILES): O=C(CN(Cc1ccc(Cl)c(O)c1F)Cc1ccc(Cl)c(O)c1F)NO
InChIKey: UCDOSQBOXPESIE-UHFFFAOYSA-N
Target: Meprin A subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16819
Assay: Inhibition of recombinant human meprin alpha expressed in insect cells using Abz-YVADAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.2, ALogP 3.19, HBA 5, HBD 4, PSA 93.03, QED 0.44
Compound (SMILES): COC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: ZMRQAODMZYVPQO-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.43, ALogP 4.88, HBA 5, HBD 2, PSA 85.89, QED 0.61
Compound (SMILES): c1ccc(-c2ccccc2-c2nnn(-c3ccccc3)n2)cc1
InChIKey: GVNLSCRHGLZGTQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 298.35, ALogP 4, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: VMWUFJNJWBGKCB-LCYFTJDESA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.49, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): Cc1cccc(CNc2nc(N3CCOCC3)nc3c2ncn3-c2cccc(F)c2)n1
InChIKey: NPDWZQGNEFBIKZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.46, ALogP 3.11, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): CC(C)c1cc2cccc(-c3nnc(C4CCN(CC5CCOCC5)CC4)o3)n2n1
InChIKey: ZFHAKBSSOYHMLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.53, ALogP 4.11, HBA 7, HBD 0, PSA 68.69, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)C(C)(C)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: BTOIEYWISNDPOS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.52, ALogP 3.03, HBA 8, HBD 1, PSA 111.3, QED 0.71
Compound (SMILES): CCc1n[nH]c(CC)c1CCCOc1cc(C(=O)O)ccc1F
InChIKey: JSGFTRLMFAGZII-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin (unknown origin) by ITC method
Measurement: Kd = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.36, ALogP 3.38, HBA 3, HBD 2, PSA 75.21, QED 0.73
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(N5CCC(O)CC5)cc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: PIMBZWQACDWQJV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 646.67, ALogP 6.04, HBA 8, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c2ncsc2n1
InChIKey: UYNLAGSWLNURNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 8795 nM (pChEMBL 5.059999942779541)
Descriptors: MW 380.44, ALogP 1.28, HBA 9, HBD 1, PSA 105.54, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3nc(Nc4cccc(N)c4)ncc3c2)cn1
InChIKey: WYWYNULUZHONRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 3.36, HBA 6, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): O=c1ccc2cccc(F)c2[nH]1
InChIKey: OGPLOEMLZOLURH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 163.15, ALogP 1.67, HBA 1, HBD 1, PSA 32.86, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1
InChIKey: KJWBCMSTLJLFKN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 442.55, ALogP 3.81, HBA 9, HBD 0, PSA 95.26, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)c(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: KPUBOGHBEPLADC-IKXJGISXSA-L
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant human APE1 using double-stranded DNA as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals for 30 mins by fluorescence-based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.51, ALogP 3.04, HBA 7, HBD 3, PSA 150.2, QED 0.26
Compound (SMILES): [2H]c1cc2ncc(-c3ccc(F)c(C)c3)cc2n1CC(=O)N(C)C
InChIKey: ISGNQURUMOYRMQ-WHRKIXHSSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 311.36, ALogP 3.24, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)C(=O)C2)c1cccc(Cl)c1
InChIKey: HWQNLRVXPNDUKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.01323 nM (pChEMBL 10.880000114440918)
Descriptors: MW 404.85, ALogP 4.32, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): C[C@@H]1[C@H](O)c2ccccc2CCN1Cc1ccccc1
InChIKey: HAJXONBHONOZIM-KDOFPFPSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.37, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3F)c(SCc3cccc(F)c3)nc21
InChIKey: HALXOWBHVKRMEP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.41, ALogP 3.69, HBA 6, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): CS(=O)(=O)C(F)(F)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: XSWANOZVULVFKR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.39, ALogP 2.07, HBA 8, HBD 1, PSA 111.3, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: ZJRONNDYWNMXAQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 376.29, ALogP 4.47, HBA 3, HBD 1, PSA 41.03, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)n(C)c2ccccc12
InChIKey: YQQYWTUSEZLIHS-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.51, ALogP 4.01, HBA 6, HBD 1, PSA 78.15, QED 0.47
Compound (SMILES): Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIKey: LUZYYLKZWBFFLT-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.38, ALogP 4.85, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): CC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: WWIHJCQVGYVEBG-GFJKYASSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 612.71, ALogP 4.74, HBA 5, HBD 3, PSA 117.85, QED 0.24
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1CCCCc2ccccc21
InChIKey: XITWQTPPESBTKN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 328.42, ALogP 4.73, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C(C)C)C(=S)N2
InChIKey: VDZWWYMXOLHFAB-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 324.45, ALogP 4.31, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccccc3Cl)nc3ccccc32)c1
InChIKey: QPVBLNPZTVIGAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 469.95, ALogP 4.56, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4C)cc3)c3cnccc32)C1
InChIKey: KPUKDLGZKCSILG-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.53, ALogP 5.17, HBA 6, HBD 0, PSA 69.48, QED 0.38
Compound (SMILES): O=C(NCc1ccc(N2CCCC2)nc1)c1coc(Cc2ccc(OC(F)(F)F)cc2)n1
InChIKey: GGLRFXACWCOWSX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.43, ALogP 4.09, HBA 6, HBD 1, PSA 80.49, QED 0.59
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: HMPKPNFORPFLQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.58, ALogP 6.62, HBA 5, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccnc4ccccc34)c3cccn3n2)n1
InChIKey: POBTWEXPMBRQFA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.4, ALogP 4.39, HBA 6, HBD 1, PSA 68, QED 0.52
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCCC(=O)NO)cc2)c2ccccc2n1
InChIKey: STCUTATVQGJMCR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.47, ALogP 2.3, HBA 6, HBD 3, PSA 117.62, QED 0.38
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2C(c3ccc(F)cc3)=CCC[C@H]2n2cnnc2)cc1F
InChIKey: OYWSCKKFTBKCQM-IUFJOMBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 564.04, ALogP 5.58, HBA 8, HBD 1, PSA 99, QED 0.3
Compound (SMILES): Nc1ccc(-c2cncc(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: ZJGCSPBYMQKDJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.38, ALogP 2.53, HBA 5, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): Br.Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: PRXWHYJUCSZSMQ-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 648.81, ALogP 3.8, HBA 8, HBD 4, PSA 122.88, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1C(=O)Nc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIKey: BSEDUPUIJSQEOK-GOSISDBHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 400.86, ALogP 4.05, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): CN(C)c1cccc(Nc2nccc(NCCOc3ccccc3)n2)c1
InChIKey: YOFLPNQUUUFCBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.44, ALogP 3.78, HBA 6, HBD 2, PSA 62.31, QED 0.6
Compound (SMILES): Cc1nc(-c2cccc(F)c2)sc1COc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: RZGRXLWPQMJGHW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.47, ALogP 3.69, HBA 6, HBD 1, PSA 93.56, QED 0.63
Compound (SMILES): NNC(=O)C1CCc2nc3ccccc3c(N)c2C1
InChIKey: GWPNWCJCDDXBIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 12.97 nM (pChEMBL 7.889999866485596)
Descriptors: MW 256.31, ALogP 0.91, HBA 4, HBD 3, PSA 94.03, QED 0.4