lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cnccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: YVRBPDXSXXGIRZ-FPYGCLRLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 529.94, ALogP 3.19, HBA 8, HBD 2, PSA 143.2, QED 0.36
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1
InChIKey: BOVUCBVHLWEVEP-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 537.86, ALogP 2.87, HBA 8, HBD 2, PSA 134.82, QED 0.33
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2)c1
InChIKey: UQQGRIQPVHNBTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.59, ALogP 5.16, HBA 5, HBD 2, PSA 87.9, QED 0.37
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(CC)c1-c1ccc(F)cc1
InChIKey: GEBQVNIDXJDSIY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.62, ALogP 4.93, HBA 6, HBD 1, PSA 74.6, QED 0.57
Compound (SMILES): O=C(CCC#Cc1ccc(O)cc1F)NC1=C(C(=O)O)CCCC1
InChIKey: JJMDNSVHZBHZGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.34, ALogP 2.69, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: YHLLCAIBRDSQHW-GXDHUFHOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 478.64, ALogP 4.57, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): C#CCOc1ccc(/C=C2\CCn3c2nc2cc(NCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: QELCAWSIPLKSRQ-NBVRZTHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 432.5, ALogP 3.47, HBA 6, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccc(O)cc2)c1
InChIKey: OLFPWGSZRUUJIN-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 210.02 nM (pChEMBL 6.679999828338623)
Descriptors: MW 254.29, ALogP 2.66, HBA 3, HBD 3, PSA 78.84, QED 0.26
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIKey: KDBIBYBWPSHDJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.43, ALogP 5.53, HBA 6, HBD 1, PSA 75.42, QED 0.31
Compound (SMILES): CC(C)c1cc(C(=O)Nc2nccs2)no1
InChIKey: CJZFNFDEOFLENQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 237.28, ALogP 2.51, HBA 5, HBD 1, PSA 68.02, QED 0.89
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: BGVWDINPRHXDRI-DHUJRADRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 737.23, ALogP 6.95, HBA 8, HBD 2, PSA 149.64, QED 0.1
Compound (SMILES): Oc1cccc(Nc2nc(-c3cccnc3)nc3ncccc23)c1
InChIKey: RGRNSYKOFJZXDA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 315.34, ALogP 3.54, HBA 6, HBD 2, PSA 83.82, QED 0.6
Compound (SMILES): Cc1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1
InChIKey: YNDLKCZWKGJMFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CSc1nc(N(C(=O)OC(Cc2ccccc2)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: YZYCFZMIKGBFFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged ABL (P118 to S535 residues) expressed in Sf9 cells using abltide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 714.73, ALogP 7.25, HBA 9, HBD 0, PSA 79.62, QED 0.1
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(Cc3ccccc3)c3c(N)ncnc32)C1
InChIKey: NTYXFJPDTRPPAO-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.44, ALogP 2.35, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): CO[C@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: CTERVLHXMOVKJM-RDAGDLAXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of full-length mouse 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.59, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): NC(=O)C1C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1
InChIKey: QKZIGKQTPUPYNT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.47, ALogP 1.82, HBA 3, HBD 2, PSA 83.63, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cn2cnnc12
InChIKey: WXWBQMPSKGGEKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 351.3, ALogP 2.1, HBA 8, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(CC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: RNULHUYEVQEJOE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.39, ALogP 5.81, HBA 7, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): N#C/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SWEBEQUEVFYZAA-WFFULSIGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.57, ALogP 4.72, HBA 4, HBD 2, PSA 91.22, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ZKGKAWDFTFXALM-LOBLSJISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1053.22
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIKey: HAIVKAIJAAUFIH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.43, ALogP 3.74, HBA 2, HBD 2, PSA 60.21, QED 0.51
Compound (SMILES): CCCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)c(C)nn2c1=O
InChIKey: RLYVEWHBMGMPKS-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.8, ALogP 3.91, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CN(C(=O)COc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JJPFGLCVUWDJTP-BDLDEMMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.6, ALogP 2.35, HBA 7, HBD 3, PSA 102.7, QED 0.55
Compound (SMILES): C[C@@H](Oc1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: XIVVXPYPHPFFPR-GOSISDBHSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.45, ALogP 4.95, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CCNC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@@H]1Cc1ccccc1
InChIKey: NMDOSDYZMGSKME-ZNZIZOMTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 672.51, ALogP 7.87, HBA 4, HBD 1, PSA 61.36, QED 0.25
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIKey: QDZNEUFADIBXNS-RLIJCMBASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 622.47, ALogP 5.09, HBA 9, HBD 4, PSA 168.81, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCc2ccccc2CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: NUVGHJLAIHWGGS-YWWMHXMPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 2665.21
Compound (SMILES): CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: SEVVZENTZSYDDR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 544.61, ALogP 5.87, HBA 7, HBD 3, PSA 145.82, QED 0.11
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C)cn3)n2)s1
InChIKey: ZTRZRVOBPDZZDL-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 560.63, ALogP 5.18, HBA 10, HBD 1, PSA 100.03, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CCCCC3)nn12
InChIKey: WXJYXCBOQAHSHU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.86, ALogP 4.29, HBA 5, HBD 1, PSA 72.42, QED 0.74
Compound (SMILES): C[C@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: ONZRANZHTRDWNP-IDISGSTGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.57, ALogP 5.1, HBA 4, HBD 1, PSA 79.2, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CODZKGWCCPSKQI-CIFRMFJXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by peroxidase coupled enzyme assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 2201.6
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NRGHCWQGTHPFTE-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.43, ALogP 1.67, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): COc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CC2(CC(N3CCC(C)(C(=O)O)CC3)=NO2)C1
InChIKey: OWVRTUVJPKYUOW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 507.61, ALogP 4.85, HBA 6, HBD 1, PSA 74.6, QED 0.6
Compound (SMILES): Cc1ccc([Se][Se]c2ccc(C)cc2N)c(N)c1
InChIKey: YJFPJDBLZBDYJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 370.22
Compound (SMILES): COc1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2c(OC)nn(C)c2n1
InChIKey: UGRXNPMUPZHCPF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.26, ALogP 2.49, HBA 8, HBD 1, PSA 108.23, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)n[nH]1
InChIKey: CXEXTVGTDZRKJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2coc3c(N4CCCc5cc(S(C)(=O)=O)ccc54)ncnc23)CC1
InChIKey: GNYGWJVJFIRGPU-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 incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.63, ALogP 4.83, HBA 8, HBD 0, PSA 105.84, QED 0.49
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: LPFZYIGBGPEIEZ-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.5, ALogP 3.8, HBA 7, HBD 0, PSA 89.69, QED 0.43
Compound (SMILES): COc1ncccc1/C=C/c1ccc2ccccc2[n+]1C.[I-]
InChIKey: ZPCZJYXMNQIQGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.35, ALogP 3.24, HBA 2, HBD 0, PSA 26, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(NCc3nnc(-c4ccncc4)[nH]3)c2)c1
InChIKey: XKLOPDYWVXDVPR-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.47, ALogP 3.42, HBA 6, HBD 3, PSA 104.82, QED 0.41
Compound (SMILES): COc1ccc(-c2cn(C[C@@H](O)[C@@H](O)[C@@H]3OC(C(=O)O)=C[C@H](O)[C@H]3NC(C)=O)nn2)cc1
InChIKey: KQJHVWDGXKAZTO-ZPKKHLQPSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human CathA-IRES-6His-tagged NEU1 expressed in HEK293T cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 448.43, ALogP -1.09, HBA 10, HBD 5, PSA 176.26, QED 0.33
Compound (SMILES): Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)nccc12
InChIKey: XUCAJAOOHXXPKA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.85, ALogP 2.05, HBA 9, HBD 2, PSA 127.99, QED 0.51
Compound (SMILES): CC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: IQHAXFGFDOOXRG-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): COC(=O)C1=C(Nc2cccc(Cl)c2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: HFUIXOUZSYYSIA-NVNXTCNLSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)c1
InChIKey: PDKBHQMDRTYQFK-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.51, ALogP 3.43, HBA 6, HBD 3, PSA 96.89, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc(N3C(=O)c4ccc(F)cc4C3=O)n2)cc1
InChIKey: CEBMSLROGDSECF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 25820 nM (pChEMBL 4.590000152587891)
Descriptors: MW 338.36, ALogP 4.06, HBA 4, HBD 0, PSA 50.27, QED 0.66
Compound (SMILES): CNc1nc(CCc2cccc(OC)c2)nc2cc(C(=O)O)sc12
InChIKey: OASMQSLRZCQITI-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.34, QED 0.71
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: HFQMXZLQLQQCKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 601.04, ALogP 4.24, HBA 10, HBD 1, PSA 151.54, QED 0.28
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cc[nH]n4)cc23)CC[C@]1(C)N
InChIKey: JZTQMNBRZRSEFE-BEFAXECRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.46, ALogP 2.14, HBA 6, HBD 4, PSA 127.12, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1cc2sccc2n1-c1ccccc1
InChIKey: ZPWABRNSNJPWQM-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.4, ALogP 4.94, HBA 3, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c21
InChIKey: CKNGDHCYMFLYDP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.36, ALogP 3.7, HBA 6, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): Cc1cc(C)c2nc(C)n(Cc3ccc(/C=C/CN4CCN(C(C)C)CC4)cc3)c2n1
InChIKey: CLHMXDLUVJPYFO-VOTSOKGWSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLH9
Assay: Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 417.6, ALogP 4.44, HBA 5, HBD 0, PSA 37.19, QED 0.59
Compound (SMILES): O=C1NC(=S)N2C(=O)C3C(C=C12)c1c(Cl)cc(Cl)cc1N3Cc1ccccc1
InChIKey: HQQOEVDVJFXHMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.32, ALogP 3.61, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)c1
InChIKey: ABSVNNBEHSNZCK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 370.68 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.37, ALogP 2.17, HBA 5, HBD 1, PSA 67.87, QED 0.94
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1.Cl
InChIKey: HCOFLLONRUOXAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 372.47, ALogP 4.64, HBA 5, HBD 0, PSA 43.18, QED 0.51
Compound (SMILES): CCOC(=O)COc1ccc2ccn(CCCOc3cc(C)c(Cl)c(C)c3)c2c1
InChIKey: SROGWNFOMIJWLG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.92, ALogP 5.32, HBA 5, HBD 0, PSA 49.69, QED 0.35
Compound (SMILES): COc1cc(-n2c(-c3ccccc3)cc(/C=C3\SC(=O)NC3=O)c2-c2ccccc2)ccc1-c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: ATNJAOBQSYRYGW-UHPAGLKWSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 655.76, ALogP 8.13, HBA 8, HBD 2, PSA 106.5, QED 0.17
Compound (SMILES): CC(C)CCc1ncccc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: BSZOVOJNIPEBIL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.46, ALogP 6.03, HBA 5, HBD 1, PSA 50.28, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3ccc(/C=C4\C(=O)N(c5ccc(C(=O)O)cc5)N=C4C)o3)ccc2Cl)c1
InChIKey: FOVARFDBHYNANY-JLPGSUDCSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 555.97, ALogP 6.37, HBA 6, HBD 2, PSA 121.44, QED 0.26
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCC(=O)N4CCC(N5C(=O)c6ccccc6NC5c5ccccc5F)CC4)nc(C)c3c2C)cc1
InChIKey: CEYOESHORJKVDW-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 633.73, ALogP 5.29, HBA 8, HBD 1, PSA 105.36, QED 0.27
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1cccnc1
InChIKey: HWOMYDFCOYGDGD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.5, ALogP 3.4, HBA 7, HBD 1, PSA 99.52, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(C)cc1)CCCC3
InChIKey: SKZCBHALLCALGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 440.54, ALogP 5.35, HBA 5, HBD 1, PSA 74.44, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)[C@@H](O)CCC[C@H](C)OC2=O
InChIKey: HYCPRQNIJVWILD-FGVQXAILSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 368.43, ALogP 1.54, HBA 7, HBD 4, PSA 116.45, QED 0.56
Compound (SMILES): O=C1c2cc(F)ccc2N(CC2CCCCC2)C(c2ccccc2F)N1C1CCN(CCCn2ccnc2-c2ccccc2)CC1
InChIKey: SWHQLVJHCAPOIO-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 623.79, ALogP 7.92, HBA 5, HBD 0, PSA 44.61, QED 0.19
Compound (SMILES): COc1cccc(CCCN(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)c1
InChIKey: NDFKCSIRXDZVRS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.44, ALogP 3.86, HBA 7, HBD 0, PSA 80.5, QED 0.55
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIKey: JSRDFWNYGOLQRY-HJNJIHEWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 363.17, ALogP 1.45, HBA 4, HBD 4, PSA 120.85, QED 0.26
Compound (SMILES): CC1CCN(NC(=S)SCC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: YRATZSJGRWJROO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 381.52, ALogP 2.29, HBA 6, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cc(Cl)c(Cl)c(N(C)C)c3Cl)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: PITIBRHGTCSCNW-LJQANCHMSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 663.94, ALogP 5.66, HBA 8, HBD 3, PSA 135.3, QED 0.18
Compound (SMILES): Fc1ccc(Nc2n[nH]c3c(OC(F)(F)F)cccc23)cc1F
InChIKey: CLDTYDWCLGHBRJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.23, ALogP 4.48, HBA 3, HBD 2, PSA 49.94, QED 0.7
Compound (SMILES): C/C=C1\NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: KEFLLVVROWXXSJ-BOPWYABFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in human 293T cells preincubated for 15 mins in presence of [3H]acetyl-labeled histones measured after 30 mins by liquid scintillation counter method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 528.7, ALogP 0.5, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OC2CCC(N(C)C)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: MARMRSHIUNWBGM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400-mediated transcriptional repression after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 472.61, ALogP 3.55, HBA 6, HBD 2, PSA 96.43, QED 0.55
Compound (SMILES): CNCCOc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
InChIKey: CIPGGMABORFAOG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 377.51, ALogP 2.18, HBA 6, HBD 3, PSA 72.37, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NBMKTAHPDYAZFG-WZYRFBKWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1020.25
Compound (SMILES): CCCOC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: VFHCSNDHEQBRLY-OFVILXPXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.97, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@@H]3CO)nc12
InChIKey: YMDAAEXPGFOHGX-MRXNPFEDSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.45, ALogP 2.19, HBA 8, HBD 3, PSA 118.58, QED 0.61
Compound (SMILES): Cc1cccc2c1cnn2-c1cncc(C(C)(C)O)c1
InChIKey: KXWLQTYIIOXMJM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 267.33, ALogP 2.96, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: PAKPFUXSKFBVQH-FOOUNLHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 2201.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc5ccccc5c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: OPXMBGSITLCOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCc1c(O)c(O)cc(OC)c1O
InChIKey: MJMYVSIEKPXNDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.49, ALogP 5.67, HBA 4, HBD 3, PSA 69.92, QED 0.25
Compound (SMILES): O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIKey: PAXCOGZMBWEIGE-UHFFFAOYSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase1 (unknown origin) using FRPR as substrate preincubated with compound followed by substrate addition by fluorescence spectrometry
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 5.2, HBA 3, HBD 3, PSA 53.16, QED 0.39
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: ZXUAIDWTQYRYNQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 520.71, ALogP 4.98, HBA 8, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CC[S+]1CCN(c2ccccc2)CC1.O=S(=O)([O-])C(F)(F)F
InChIKey: BZSFXFUWDGMQEO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response administered for 6 secs followed by washout period for 241 secs by voltage clamp technique
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 208.35, ALogP 2.14, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COCCN1CCc2c(cc(-c3ccnc(Nc4ccnn4C)n3)n2C)C1=O
InChIKey: YREPJIXZZKOVIM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 1.6, HBA 8, HBD 1, PSA 90.1, QED 0.7
Compound (SMILES): CCCCCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HMHCWMUSFSAZNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 493.65, ALogP 4.88, HBA 5, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): COc1cc(C)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c(C)c1
InChIKey: XUPNWZPTVDHKKX-MBSDFSHPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 519.56, ALogP 5.58, HBA 6, HBD 1, PSA 74.6, QED 0.52
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OS(C)(=O)=O
InChIKey: NPVBHWSQIGVFRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK4 (S4 to E303 residues)/Cyclin D1 (Q4 to I295 residues) expressed in sf9 cells using RBCTF as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.36, ALogP 1.94, HBA 6, HBD 1, PSA 98.35, QED 0.73
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cnn(C(N)=O)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: FIICMSQLNYXQBM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.43, ALogP 1.72, HBA 9, HBD 2, PSA 143.42, QED 0.53
Compound (SMILES): CCOC(=O)C1=NNc2cc(C)nn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: NGPDZIQYHNBNCP-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 442.24, ALogP 2.65, HBA 7, HBD 2, PSA 88.74, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JGYHOUPNWMLSRU-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 456.52, ALogP 1.49, HBA 7, HBD 4, PSA 129.65, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: UUPVEIPMBAVNBK-WMZOPIPTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 553.41, ALogP 2.74, HBA 9, HBD 2, PSA 113.35, QED 0.5
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: RAIWZODXCCHHAD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16