lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2ccc(OC(C)C)cc2)ccc1N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]1C[C@H]1c1ccncn1
InChIKey: NEMIBMXOVGMLLD-NTMFSWBNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPB7
Assay: Agonist activity at mouse GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 504.63, ALogP 4.44, HBA 7, HBD 1, PSA 99.8, QED 0.41
Compound (SMILES): COc1cc(C2CCNC2)c(OC)cc1Br
InChIKey: BSXIERMNSJEFOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2CR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 286.17, ALogP 2.54, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Cl)cc3)S2)cc1
InChIKey: LTSODXWAHMBJBB-NTEUORMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.88, ALogP 2.88, HBA 5, HBD 2, PSA 101.62, QED 0.78
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: KIZCESWOQMCQAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1c[nH]c2ccccc12
InChIKey: USIJXQVFAPPWAK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 incubated for 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.72, HBA 4, HBD 2, PSA 91.27, QED 0.49
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N(C)C)cc2)c2ncn(C)c2n1
InChIKey: JSXMCTHHLSRIHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 427.47, ALogP 3.78, HBA 8, HBD 1, PSA 108.96, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cn2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ZEONNDBBHWKUBG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 813.94, ALogP 8.5, HBA 11, HBD 3, PSA 181.68, QED 0.08
Compound (SMILES): Cc1nnc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]1
InChIKey: FZMFCHMHOZJWDA-LBPRGKRZSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q92569
Assay: Inhibition of P13Kgamma (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.53, ALogP 3, HBA 6, HBD 1, PSA 108.91, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: AJGPWESAFONVCG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 110.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.63, ALogP 6.51, HBA 5, HBD 0, PSA 53.99, QED 0.28
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3ccccn3)cc2)CC1.[I-]
InChIKey: VLGZKFJJRFONEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 339.46, ALogP 3.01, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: OEBYRDHGFUDTDM-LFIBNONCSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 465.6, ALogP 3.83, HBA 5, HBD 4, PSA 112.22, QED 0.18
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](CF)C3)n2)c(F)c1F
InChIKey: RLYAIHDUTSGWSP-MOPGFXCFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 602.61, ALogP 5.05, HBA 8, HBD 3, PSA 118.13, QED 0.17
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: RFOWAAZLTHLZHO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of biotinylated thalidomide binding to CRBN (40 to 442 residues) (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 806.81, ALogP 3.21, HBA 13, HBD 5, PSA 222.54, QED 0.06
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XCHBQVKLJXQECP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 826.98, ALogP 9.5, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Brc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: CDYNCVBGLQHJIS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at alpha2C-adrenoceptor (unknown origin) expressed in CHO-alpha2C-PKAcatEGFP cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 279.14, ALogP 3.09, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JTHVOFMYRRNGPA-ACRUOGEOSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (unknown origin) assessed as inhibition constant using Boc-RRVR-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 644.78, ALogP 0.14, HBA 9, HBD 7, PSA 239.32, QED 0.05
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCC(F)(F)F)n(C)n3)n2)c1
InChIKey: ZRDDQLVMSUCMGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 4331 nM (pChEMBL 5.360000133514404)
Descriptors: MW 404.4, ALogP 3.53, HBA 6, HBD 2, PSA 84.73, QED 0.68
Compound (SMILES): C=CC(=O)N(C)[C@H]1C[C@@](C)(Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIKey: WBFSPPPOPIJCLF-DHFPXDALSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.43, ALogP 2.07, HBA 7, HBD 0, PSA 77.55, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc2c(c1)CCCC[C@@H]2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
InChIKey: IAVGSVXQQSNQFO-PWKYGKGFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to Navi-tagged VHL (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 576.77, ALogP 4.72, HBA 8, HBD 2, PSA 113.24, QED 0.41
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1O
InChIKey: BGEZQVUFQPULDF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 3.32, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: GUDGGITZDRSYCG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 577.86, ALogP 10.11, HBA 4, HBD 2, PSA 56.84, QED 0.1
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1F
InChIKey: XHPAGWKHUVDSPE-WRRDZZDISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 8049.67 nM (pChEMBL 5.090000152587891)
Descriptors: MW 366.38, ALogP 3.07, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): N[C@H]1C[C@@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-VGXMWFALSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccccc2N)cn1
InChIKey: AWOJPBWFDKHWTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 613.61, ALogP 6.21, HBA 10, HBD 2, PSA 143.09, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(N)=O)NC(=O)CNC1=O
InChIKey: CEIJDPYZTUFAEU-VQVBVQPQSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2151.57
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN(C)C(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: YWSCBZOEAYIHQX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 623.89, ALogP 10.49, HBA 5, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: IFUMMYWJZYKBNF-CWTKEZLWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 918.13, ALogP 9.21, HBA 12, HBD 4, PSA 192.26, QED 0.07
Compound (SMILES): CN(c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1)C1CCOC2(CCC2)C1
InChIKey: MTUHVPKLXLSJGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.48, ALogP 2.62, HBA 9, HBD 2, PSA 107.01, QED 0.7
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: KAXNQCVUSDXZQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 417.45, ALogP 3.43, HBA 9, HBD 2, PSA 121.57, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIKey: DUKBPADNSBPYRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 450.59, ALogP 5.43, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): CN(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(C(=O)O)c1ccccc1
InChIKey: GVEFUTMDQNWXTF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 398.46, ALogP 5.27, HBA 4, HBD 1, PSA 66.57, QED 0.46
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: USKCYQMJJXHSPP-UUWRZZSWSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to his-tagged human PD-L1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 751.66, ALogP 6.12, HBA 11, HBD 4, PSA 159.64, QED 0.08
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: XYSYZLCAYWRFHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(c2ccccc2)CC1
InChIKey: BJXALDLSUSGAMF-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 458.65, ALogP 5.09, HBA 4, HBD 1, PSA 40.51, QED 0.45
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1Cl
InChIKey: WAZZXYZCYJVTAO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Integrin alpha4beta1 mediated cellular adhesion in human Jurkat cells incubated for 24 hrs in presence of Ca2+ and Mg2+ by real-time cell analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccc4[N+](=O)[O-])CC3)c2cc1OC
InChIKey: MDUJWLKSDCTDOJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 1816 nM (pChEMBL 5.739999771118164)
Descriptors: MW 395.42, ALogP 2.88, HBA 8, HBD 0, PSA 93.86, QED 0.48
Compound (SMILES): CNCCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: AUTVJIYXOFOONY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.47, ALogP 2.19, HBA 7, HBD 3, PSA 96.76, QED 0.54
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: JMDCIHWKVKPVSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.38, ALogP 2.45, HBA 10, HBD 2, PSA 140.45, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: ZPFLSSWYPDZJQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 683.77, ALogP 6.88, HBA 9, HBD 2, PSA 127.93, QED 0.16
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: VHMMDDJEZYLBOK-KWAKIAEVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 6455 nM (pChEMBL 5.190000057220459)
Descriptors: MW 550.62, ALogP 5.07, HBA 8, HBD 3, PSA 129.57, QED 0.25
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
InChIKey: NOHQEAFAESMMDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.54, ALogP 7.09, HBA 5, HBD 3, PSA 97.34, QED 0.24
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: APTZLTWKWZOWIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 2403 nM (pChEMBL 5.619999885559082)
Descriptors: MW 684.75, ALogP 5.82, HBA 10, HBD 2, PSA 131.17, QED 0.18
Compound (SMILES): O=C(N[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: NILZNRRUAHKEDI-MYIZJDFTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.55, ALogP 1.95, HBA 4, HBD 4, PSA 80.39, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: UZCYPBJLKPXDMF-AGKBCSFLSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR1 expressed in CHO cell membrane incubated for 1 hr by Topcount counting method
Measurement: Ki = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 993.26, ALogP 4.77, HBA 9, HBD 6, PSA 220.5, QED 0.06
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)ccc1-c1cnc(N)c(C(=O)C2CC2)n1
InChIKey: WRJSYIGHBAUTBJ-SHTZXODSSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: Inhibition of P13Kbeta (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.53, ALogP 2.21, HBA 7, HBD 3, PSA 135.27, QED 0.6
Compound (SMILES): COc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NZRNMBOYZOKUEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 3.6, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc([N+](=O)[O-])cc3)ncc21
InChIKey: KOCGUNGVKRPTEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 3.5, HBA 7, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCOCC1
InChIKey: BFUCQUQBTJOBTA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 261.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.47, ALogP 4.89, HBA 5, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: YSFSXJYBUPEOJY-KDFCSQSNSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Antagonist potency at human NPFFR1 expressed in CHO cell membrane assessed as inhibition of NPVF induced cAMP response incubated for 1 hr by Topcount counting method
Measurement: Kd = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 979.24, ALogP 4.38, HBA 9, HBD 6, PSA 220.5, QED 0.07
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: JAHFSQXZKPTMCH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.32, ALogP 3.74, HBA 6, HBD 0, PSA 50.72, QED 0.63
Compound (SMILES): COc1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: JKBDUTOVEZDURP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 473.56, ALogP 3.68, HBA 10, HBD 2, PSA 101.22, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)c(F)c1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: IKJZVJSFYFMWTK-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.39, ALogP 2.99, HBA 5, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: YSZWGPUOIAODBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 481.6, ALogP 4.8, HBA 8, HBD 2, PSA 99.41, QED 0.54
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(-c4ccncc4)nn23)c1
InChIKey: SFBZOJORTROAIE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of fluorescent tracer from ATP-binding site of N-terminal NanoLuc fused DYRK1A in HEK293 cells incubated for 2 hrs in presence of 1 uM fluorescent tracer by NanoBRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.31, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccccc4)cs3)c(=O)oc12
InChIKey: XNNBLXAAOUZTQU-ZVHZXABRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.48, ALogP 5.15, HBA 7, HBD 1, PSA 76.72, QED 0.27
Compound (SMILES): COCCn1c(=O)n(C)c2cnc(Nc3ccc(OC)cc3C)cc21
InChIKey: XZLQPBVRSSDYDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 2.44, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): Cc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1C
InChIKey: SLYQAQYWJKAEHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): CNCCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: TWMCQRQBDJOIKS-BTSRZBPPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 397.52, ALogP 2.24, HBA 5, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ncc(C5CC5)o4)c3)n2)C1
InChIKey: SVLLKLFGGWAXTK-OKHPUOTASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.57, ALogP 5.61, HBA 6, HBD 0, PSA 77.05, QED 0.32
Compound (SMILES): C[C@H](c1c[nH]cn1)c1cccc2ccccc12
InChIKey: DZSQSLQSMKNVBV-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human alpha2C-adrenoceptor
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 222.29, ALogP 3.71, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: SOTLPEAIILRIPV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.61, ALogP 2.55, HBA 12, HBD 2, PSA 146.44, QED 0.35
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: DLAQHOKESBNHEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 6235 nM (pChEMBL 5.210000038146973)
Descriptors: MW 655.76, ALogP 5.97, HBA 9, HBD 2, PSA 113.85, QED 0.2
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4C(=O)N(C)[C@@]3(C)CC[C@H]21
InChIKey: DUPYRLGVVZUJRR-RAHMEPJVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.64, ALogP 4.86, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Cc1ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc2c1NS(=O)(=O)CCC(F)(F)F
InChIKey: LWLOEOVWVIKPHG-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 600.67, ALogP 5.96, HBA 8, HBD 3, PSA 118.13, QED 0.22
Compound (SMILES): CC(=O)Nc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: JMTUTFXWFYRLQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.95, QED 0.74
Compound (SMILES): Cc1c2ccc(Nc3ccnc(Nc4ccc(OCCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: LQAMNACDVZLTDL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 9170 nM (pChEMBL 5.038000106811523)
Descriptors: MW 489.58, ALogP 4.99, HBA 9, HBD 4, PSA 126.22, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)cc1
InChIKey: XFDWKMREXUNRTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 655.65, ALogP 6.58, HBA 10, HBD 2, PSA 146.17, QED 0.19
Compound (SMILES): Cl.N=C(N)NCC(=O)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: ICVFNZHTHCYWPU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from monoclonal MOR (unknown origin) expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 443.6, ALogP 3.26, HBA 3, HBD 4, PSA 94.24, QED 0.32
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(NC(=O)NC)c2ncn(C)c2n1
InChIKey: VERYIUBILUMSSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 381.42, ALogP 3.06, HBA 6, HBD 2, PSA 98.87, QED 0.72
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: HKNOWDFASFVKBD-CVWNIFJYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1096.26
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(C4(N(CC)C(C)C)COC4)c(F)c3)c3c(N)ncnc3n2C)cc1
InChIKey: HHILMGVBNVWONY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Peptide30 as substrate incubated for 30 mins in presence of ATP
Measurement: IC50 = 180.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 528.63, ALogP 5.1, HBA 7, HBD 2, PSA 98.3, QED 0.31
Compound (SMILES): Nc1cccc(-c2c(Br)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: ZRRDEVCMPKUGEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 612.42, ALogP 6.57, HBA 8, HBD 2, PSA 125.27, QED 0.2
Compound (SMILES): CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12.Cl
InChIKey: DAHNSLHAROATGX-UHFFFAOYSA-N
Target: YTH domain-containing family protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYJ9
Assay: Inhibition of GST-tagged YTHDF1 (unknown origin) by HTRF assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.17, ALogP 3.29, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FBKBGHFTDSIGLZ-GQBCILJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 456.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 446.55, ALogP 3.04, HBA 5, HBD 2, PSA 74.94, QED 0.69
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCOCC2)c(C)c1
InChIKey: OFWQGRBXWVWGSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 368.44, ALogP 3.15, HBA 7, HBD 1, PSA 70.31, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: WDAQWDWEIISOAR-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.51, ALogP 2.75, HBA 7, HBD 2, PSA 87.97, QED 0.63
Compound (SMILES): COc1cccc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)c1
InChIKey: OMUJKTRTLSRKRV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.39, ALogP 3.78, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOJWKJVHBTUFST-OIMZOVSKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1294.57
Compound (SMILES): COc1cc2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1OC
InChIKey: QDLXIIMACLSCFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.55, ALogP 4.56, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: NVEDVUCNLSTDTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): CN(c1ccc(Cl)c(Cl)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: BFVNIEWYTNIXFX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 376.63, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): CC(C)(O)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: IGLNDKPAOCLCMC-FCHUYYIVSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.99, ALogP 3.79, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)NC(=O)[C@@]2(c1cn[nH]c1)c1cc(-c2ccc(C(=O)O)cc2C(=O)O)ccc1O
InChIKey: QNQTUANCNUSMBX-AREMUKBSSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Antagonist activity at human IL-1 beta assessed as inhibition of interaction of IL-1beta/IL-1R1 expressed in HEK293-Blue cells by measuring reduction in SEAP activity preincubated with IL-1 beta for 1 hr followed by incubation with cells and measured after overnight by reporter gene assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.45, ALogP 3.77, HBA 5, HBD 5, PSA 152.61, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: SNHVOZMLLNYQLP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 513.67, ALogP 6.53, HBA 6, HBD 4, PSA 109.14, QED 0.13
Compound (SMILES): Cc1cc(CC2(C(=O)N[C@H]3CCNC[C@@H]3F)CC2)ccc1F
InChIKey: BPNXJNYMFNXLOS-GJZGRUSLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 308.37, ALogP 2.27, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: NHQZJFCCMPOZRK-CMDAFTHHSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1845.07
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncc3)C1)C2
InChIKey: QPXQNADXYYSMMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.41, ALogP 2.46, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: CBHGRCPKRJGSNN-DLLPINGYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 9742 nM (pChEMBL 5.010000228881836)
Descriptors: MW 609.69, ALogP 6.78, HBA 8, HBD 2, PSA 113.75, QED 0.19
Compound (SMILES): CN(C)c1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: JTEXDTNZPAVSGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 486.61, ALogP 3.74, HBA 10, HBD 2, PSA 95.23, QED 0.41
Compound (SMILES): COc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)NC4CCN(C)CC4)CC3)c(n1)N2
InChIKey: YWILRIPPYUJHMX-MYTJMTPISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.68, ALogP 3.09, HBA 9, HBD 4, PSA 129.74, QED 0.42
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: DACJMPASLFHHOI-CBLJQSSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.44, ALogP 1.92, HBA 9, HBD 3, PSA 118.46, QED 0.44
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4c(c3)OCO4)nn2)cc1F
InChIKey: YILMBCAVVIBYJY-SQQLFYIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 8481.67 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.36, ALogP 2.92, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): c1ccc2c(Nc3ccncc3)cncc2c1
InChIKey: FLAHEXULHVZYHT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human alpha2C-adrenoceptor
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CCC2CCOCC2)c(C)c1
InChIKey: XXTQNUUFXVHHHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 396.49, ALogP 3.61, HBA 7, HBD 1, PSA 70.31, QED 0.69