lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1C[N@+]2([O-])CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1/C(=C\OC)C(=O)OC
InChIKey: NLSMUKLVXQHTTD-RLEIQMBXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 3.83, HBA 4, HBD 1, PSA 74.38, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CSSC[C@@H](C(N)=O)NC2=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: WPIJMVYZHPLISZ-MROCVUNXSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in Xenopus laevis oocytes at -80 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 2701.12
Compound (SMILES): O=C(N/N=C1\C(=O)N(c2ccccc2)c2ccccc21)c1cc2ccccc2o1
InChIKey: COCRTAQATUJASH-FLFQWRMESA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase A/B expressed in Escherichia coli assessed as reduction in supercoiling of relaxed pBR322 DNA substrate measured after 60 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.39, ALogP 4.25, HBA 4, HBD 1, PSA 74.91, QED 0.54
Compound (SMILES): CCc1c(O)c(=O)ccn1Cc1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: FDEVXQQOCFIMQS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 163.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 421.42, ALogP 3.99, HBA 6, HBD 1, PSA 81.67, QED 0.48
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCNC(=O)C3C(C(=O)O)C(C(=O)O)C3C(=O)O)CC2)n1
InChIKey: CZCGARLOFSDTBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL (unknown origin) by TR-FRET assay
Measurement: Ki = 0.507 nM (pChEMBL 9.289999961853027)
Descriptors: MW 789.27, ALogP 2.2, HBA 14, HBD 6, PSA 245.74, QED 0.1
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: BLVMGNGXAWHZQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 17670 nM (pChEMBL 4.75)
Descriptors: MW 492.62, ALogP 5.27, HBA 5, HBD 1, PSA 62.51, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.Cl
InChIKey: FMHIVIJVVYYSRN-JCOPYZAKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N)nc3c2CCCC3C)cc1
InChIKey: OYWOVXNGMWPCDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.35, ALogP 3.17, HBA 4, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOCC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: BBZWEBFUJOPWDO-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse MEF cells harboring TSC1 deletion mutant assessed as reduction in PS6 phosphorylation incuabted for 2 hrs alexa fluor 594 and Hoechst staining based fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 387.47, ALogP 1.54, HBA 9, HBD 1, PSA 92.29, QED 0.72
Compound (SMILES): O=C(c1cc(-c2cn[nH]c2)on1)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIKey: BDRPTPAJFFFIHV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.84, ALogP 3.81, HBA 4, HBD 1, PSA 75.02, QED 0.76
Compound (SMILES): O=C(CCC1CCCC1)Nc1nn2cccnc2c1-c1ccc(OC(F)(F)F)cc1
InChIKey: ZTXHADSRCXKSCV-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.42, ALogP 5.2, HBA 5, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): Nc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)c(O)c1
InChIKey: LGMWARMQRXLADD-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 371.25, ALogP 2.91, HBA 4, HBD 5, PSA 99.41, QED 0.32
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4CC(=O)O)cc3)c2c(=O)[nH]1
InChIKey: FDEJWGPULAIBRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.43, ALogP 2, HBA 6, HBD 6, PSA 191.26, QED 0.24
Compound (SMILES): O=S(=O)(Cc1cnc(N2CCCC2)c(Cl)c1)Nc1ccc(Cl)nc1O
InChIKey: LDTSTBHYDSKJHJ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 403.29, ALogP 3.03, HBA 6, HBD 2, PSA 95.42, QED 0.75
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BTUWCXGRKOPUGL-ORYMTKCHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 761.93, ALogP 0.82, HBA 7, HBD 11, PSA 264.32, QED 0.04
Compound (SMILES): CCCN(CC)[C@@H](c1ccccn1)[C@H](c1cccc(C#N)c1)N(CCOC)C[C@@H](C)CO
InChIKey: FZHKDCSMPKURMT-NYMACZPPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 438.62, ALogP 4.04, HBA 6, HBD 1, PSA 72.62, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: CARAAPTWLBFZIG-SJVUFPSZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 2455.85
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1[C@H]1CC[C@@H](C(=O)N2CCOCC2)CC1
InChIKey: FNCAJWWCXIOOOH-RLLQIKCJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.64, ALogP 5.85, HBA 7, HBD 2, PSA 102.6, QED 0.36
Compound (SMILES): CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(=O)O
InChIKey: FBBVTGIVZAYALR-YWIQKCBGSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 5.5
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 203.24, ALogP -0.82, HBA 4, HBD 4, PSA 89.79, QED 0.48
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)n(C)c2=O)[C@H](O)[C@@H]1O
InChIKey: IHQCOGYAMSEDBL-KHBBOIOASA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of purified Escherichia coli BL21 (DE3) leuRS incubated for 10 mins in presence of 14C-labeled leucine by radiolabel transfer assay
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 450.47, ALogP -3.08, HBA 12, HBD 4, PSA 192.18, QED 0.32
Compound (SMILES): Cn1ncc2c(c1=O)Oc1ccccc1C1=NCCN12
InChIKey: AGQJGVWOKGSHRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.28, ALogP 1.15, HBA 6, HBD 0, PSA 59.72, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: RKFFLGNVTRKPAK-KNTRCKAVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 16.41 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.63, ALogP 5.21, HBA 4, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: ILXACIBYMRMMAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.29, ALogP 0.43, HBA 3, HBD 3, PSA 94.82, QED 0.69
Compound (SMILES): COc1ccc2c(-c3ccccc3)coc2c1
InChIKey: JMRUHSORDOXWAZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal 6-His tagged full length Pin1 (unknown origin) expressed in Escherichia coli using Suc-AEPF-pNA as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by spectrophotometry
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 224.26, ALogP 4.11, HBA 2, HBD 0, PSA 22.37, QED 0.65
Compound (SMILES): Cl.Cn1cc(-n2ccc3c(Oc4cc(CN)cc(C(F)(F)F)n4)cccc32)cn1
InChIKey: TXQBZQZUZPHZOK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 387.37, ALogP 4.03, HBA 6, HBD 1, PSA 70.89, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccc(C(F)(F)F)nc3)cc2n1
InChIKey: BBVHIXYOFUQRHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.35, ALogP 3.63, HBA 6, HBD 1, PSA 95.4, QED 0.49
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(Oc3cccc(Cl)c3)c(S(N)(=O)=O)c2)cc1
InChIKey: TVRYXXFUUPSXKL-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 430.91, ALogP 4.27, HBA 4, HBD 2, PSA 98.49, QED 0.61
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NJLORPYFUUWZNP-NPLZYVICSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.35, ALogP -0.31, HBA 5, HBD 4, PSA 99.02, QED 0.57
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(Cl)c(F)c1
InChIKey: VBEFQDCTDAFHBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat liver MAO-A using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: KBLFANFHBROYBI-YTALJILPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2826.4
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: OFABLSDCVZSKSU-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 563.62, ALogP 3.81, HBA 7, HBD 1, PSA 76.5, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2OCCO[C@@H]2c2ccccc2)CC1
InChIKey: GWNABLDNNOYTMC-FGZHOGPDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.97, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): CC(=O)NCc1cc(C#N)ccc1-n1c(C)nnc1C
InChIKey: BWHKMEKOONHNHJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by SPR analysis
Measurement: Kd = 10000000 nM (pChEMBL 2)
Descriptors: MW 269.31, ALogP 1.39, HBA 5, HBD 1, PSA 83.6, QED 0.91
Compound (SMILES): Cc1cc([Si](C)(C)C)c2cn[nH]c2c1
InChIKey: IBILLQKQCRJSDX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferric state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 204.35
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)c4ccccc4c3c2)cc1
InChIKey: BAMNDSOYJXZRME-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.51, ALogP 4.78, HBA 3, HBD 2, PSA 79.03, QED 0.48
Compound (SMILES): CN(c1nc(-c2cccnc2)nc2ccccc12)C1CCCCC1
InChIKey: XAEHVHAYPVMIGW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 318.42, ALogP 4.46, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Nc1nc2[nH]c(CCc3ccccc3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: YQIGSJXFGJOBQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 379.85, ALogP 3.03, HBA 5, HBD 2, PSA 89.07, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: JBLNHLFAJCIRCR-VQZZLMDUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1709.03
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3c(F)cc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: MQLOUMARQGGGQC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP28 Activity: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 μM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μl of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.54, ALogP 2.77, HBA 7, HBD 3, PSA 96.17, QED 0.54
Compound (SMILES): CNc1nc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1Cl
InChIKey: YCNKBPYTVIXQKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.84, ALogP 2.57, HBA 8, HBD 4, PSA 116.99, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(C)=C(c1ccc(F)cc1)[C@H](c1ccc(OCCN3CC(CF)C3)cc1)O2
InChIKey: XAUTYXZJWZRUQM-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.55, ALogP 6.18, HBA 4, HBD 0, PSA 30.93, QED 0.39
Compound (SMILES): NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CRLRIZCQVMRUTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 230.1, ALogP 2.48, HBA 3, HBD 1, PSA 41.62, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN([C@@H]2CCCc4ccccc42)C3)n(C)c1=O
InChIKey: GEMWFQCNZGPNFF-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of recombinant rat MAO-B preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.44, ALogP 1.33, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QUMQWRMVNBHXTM-LFGSTNDWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1750.05
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccn3)nc(N[C@H]3CC[C@@H](N)C[C@H]3C)c2c1
InChIKey: GRZNANUICUJEDB-DYNSCISFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human nociceptin receptor expressed in cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.5, ALogP 4.43, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: ZYUXHGXGYZXKTO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 626.94, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCC3)cc2)cc1
InChIKey: AAEQBPCAWGDVED-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.5, ALogP 4.67, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): Cc1cc(CO)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: YQJFXGMWJVQQTE-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 222.24, ALogP 1.29, HBA 4, HBD 2, PSA 66.76, QED 0.7
Compound (SMILES): CCC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: GRORIHIUKBVNJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 368.48, ALogP 3.05, HBA 6, HBD 0, PSA 58.56, QED 0.5
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c2c(oc1=O)CCN(Cc1ccccc1)C2
InChIKey: DSYUBJBLEABVPW-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.5, ALogP 3.58, HBA 5, HBD 1, PSA 67.48, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(N3CCOCC3)cn2)nc(N2CCOCC2)c1Cc1ccccc1F
InChIKey: OMMBAJCYIYKXGU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.52, ALogP 2.52, HBA 8, HBD 1, PSA 89.63, QED 0.63
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)COc1ccccc1Cl
InChIKey: FIAKYLPANBUHCQ-AUEPDCJTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.28, ALogP 4.18, HBA 5, HBD 2, PSA 92.78, QED 0.33
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl.Cl
InChIKey: VREKGOHYUPVQSX-NFOZGECASA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(/C=C\c3ccccc3)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZNLRDBRCEWBOIA-ZTZIKFLBSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 425.53, ALogP 1.07, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XYWRQGXTNVPXDN-FLAUDIHOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 3675.25
Compound (SMILES): CCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: IAVATVOKGBBPNG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 301.78, ALogP 3.53, HBA 4, HBD 0, PSA 39.3, QED 0.74
Compound (SMILES): COc1cccc(OCC(O)CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: DTOIKVVBEFXDFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 491.03, ALogP 5.18, HBA 5, HBD 1, PSA 54.82, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1
InChIKey: ZCQMIKJVVOBTAZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.83, ALogP 5.7, HBA 4, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): CN1CCC[C@@H]1COc1cc(COc2ccccc2)on1.Cl
InChIKey: MERLLHGAVCETSP-BTQNPOSSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 288.35, ALogP 2.73, HBA 5, HBD 0, PSA 47.73, QED 0.82
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CNC3=O)cc(C)c1Cl
InChIKey: QEURJQLBXNSJGE-KRWDZBQOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 539.51, ALogP 6.9, HBA 5, HBD 1, PSA 61.08, QED 0.27
Compound (SMILES): COc1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
InChIKey: YBPKLWJGUCLLJU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.47, ALogP 3.72, HBA 5, HBD 1, PSA 69.39, QED 0.75
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3C)c2cc1OC
InChIKey: QPLFPODRTCFSKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 518.51, ALogP 6.17, HBA 6, HBD 1, PSA 86.75, QED 0.31
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)CO)C4)cc(OC)c1
InChIKey: VKBGJWSZBAWKII-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.5, ALogP 1.59, HBA 8, HBD 1, PSA 93.89, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: NBURMMWUYIZSHJ-FRCXCEOHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 845.24, ALogP 9.45, HBA 6, HBD 3, PSA 116.17, QED 0.18
Compound (SMILES): CNCC(O)CN1CCc2ccccc2C1
InChIKey: GUBIEJAOPUWHFA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 220.32, ALogP 0.62, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIKey: IYVGNFZJSMBRMP-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 594.18, ALogP 5.62, HBA 8, HBD 2, PSA 90.82, QED 0.23
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CCC(=O)O
InChIKey: SUZUAOYIRQLNOG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.53, ALogP 5.24, HBA 4, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)cn3ccnc23)CC1
InChIKey: CSGOKJXJFFSAKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5-HT4 receptor (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 348.88, ALogP 3.23, HBA 4, HBD 1, PSA 49.64, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc3c(/C=C/c4ccccc4)snc3c2)cc1OC
InChIKey: BWXNNHXSLVRMDW-DHZHZOJOSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.46, ALogP 5.55, HBA 5, HBD 0, PSA 44.24, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCc3ncsc3CC2)CC1
InChIKey: MKGANIZVJZGXEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.54, ALogP 2.37, HBA 6, HBD 0, PSA 31.84, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: XNLMDOSANHWAGK-GLDINAPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 446.55, ALogP 6.93, HBA 2, HBD 2, PSA 65.98, QED 0.24
Compound (SMILES): O=C(CCc1ccc(-c2cccnc2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: GDVCEYJQDDFHPE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 460.56, ALogP 3.32, HBA 5, HBD 2, PSA 101.05, QED 0.37
Compound (SMILES): Cc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C[C@H]2CO1
InChIKey: VRAKMPVBHWYNGD-GMAHTHKFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in HEK293 cells by Tl+ flux assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.51, ALogP 1.67, HBA 8, HBD 0, PSA 100.17, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: RCVYHIHRLZXFNV-BHIFYINESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 541.7, ALogP 4.18, HBA 7, HBD 1, PSA 86.6, QED 0.53
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1O.O=CO
InChIKey: COFQTFCMPLJXDQ-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.75, ALogP 2.59, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC3CCN(C(=O)c4ccccc4)CC3)c(O)cc2Br)C1=O
InChIKey: LYQUMSBPVPMOCA-MTJSOVHGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 531.43, ALogP 4.75, HBA 6, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C)c4C)s3)cc(=O)n2c1
InChIKey: LXDDVLXCLMFJMU-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: QMUDCQURKPLTOU-CYBMUJFWSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 419.48, ALogP 2.5, HBA 7, HBD 3, PSA 119.83, QED 0.56
Compound (SMILES): C[C@H](C[C@@H]1CCCCN(C)C1=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GXVNPXADFVBFLD-NRPUAGBSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 441.7, ALogP 6.21, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CN(C(=O)CNC(=O)c1coc2ccccc2c1=O)C1CCS(=O)(=O)CC1
InChIKey: RDPNPBMFPVEKJX-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 0.56, HBA 6, HBD 1, PSA 113.76, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(Cl)c1
InChIKey: KCXHYFZYUAZQOE-WMZOPIPTSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.96, ALogP 2.63, HBA 9, HBD 2, PSA 113.35, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OCCOC)=C(C)NC4=C3C(=O)CCC4)ccc21
InChIKey: WZDQGHZESJPTAI-AREMUKBSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using ACTI as substrate preincubated for 29 mins followed by substrate addition measured at 1 min intervals for 10 mins by Ellman's assay
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 458.56, ALogP 4.97, HBA 6, HBD 1, PSA 69.56, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CNCCC3
InChIKey: AGYKCDXZESDFNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 200.28, ALogP 2.51, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)C(C)(C)C
InChIKey: NIWQGPFLQLKRNR-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 513.64, ALogP 4.69, HBA 6, HBD 2, PSA 117.95, QED 0.16
Compound (SMILES): O=CNc1cc(C(=O)O)ccc1O
InChIKey: OGVQNMUUNMMAMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of C-terminal FLAG-tagged human KDM5A expressed in Sf9 cells pre-incubated for 4 hrs before substrate addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 181.15, ALogP 0.66, HBA 3, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)Nc2cc(F)ccc2N)CC(=O)NCc2ccccc2)cc1
InChIKey: ATAYIUXFFSKHFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.65, ALogP 4.43, HBA 5, HBD 3, PSA 107.77, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(-c2ccccc2)n1
InChIKey: HRJCSOCKHBUFKC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 486.51, ALogP 5.41, HBA 7, HBD 3, PSA 122.64, QED 0.31