lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1[C@H](C)Nc1nc(N2C(=O)OC[C@@H]2[C@@H](C)O)c2cc[nH]c2n1
InChIKey: KQVVBICVAUKPSH-YWPYICTPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli in presence of alpha-KG and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 397.44, ALogP 2.85, HBA 7, HBD 3, PSA 112.6, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
InChIKey: HFPZHQLESGVWLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR partial length (R669 to V1011 residues) expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 365.42, ALogP 3.5, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PEFISWLTINOYMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3nccn3C)n21
InChIKey: NEPACRZSUVBRFF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 498.52, ALogP 2.86, HBA 8, HBD 1, PSA 114.59, QED 0.41
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3nccc1c3n2
InChIKey: PPZGIXPLPSHEHY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 347.38, ALogP 2.93, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): Cc1cc2nc3ccccc3c(Nc3ccc(N(C)C)cc3)c2cc1C
InChIKey: UOXBBUXMWORVNJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 341.46, ALogP 5.81, HBA 3, HBD 1, PSA 28.16, QED 0.48
Compound (SMILES): Cc1ccc2c(Nc3ccc(N(C)C)cc3)c3ccc([N+](=O)[O-])cc3nc2c1C
InChIKey: OIQOESCABKIHAJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 5.72, HBA 5, HBD 1, PSA 71.3, QED 0.28
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(C)C(=O)OC4)cc2)CC1
InChIKey: PUYKVXYHYSNEOJ-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.52, ALogP 2.57, HBA 7, HBD 1, PSA 90.9, QED 0.7
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CCC2)cc(OC)c1C
InChIKey: PXAKOIDDJGHWQH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.57, ALogP 4.55, HBA 4, HBD 2, PSA 88.1, QED 0.49
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCCC(C)C
InChIKey: UWYZQRHJBIAVTQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 521.6, ALogP 4.96, HBA 9, HBD 1, PSA 125.42, QED 0.29
Compound (SMILES): CN1c2ccc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)[C@H]21
InChIKey: SVIQNGUEMPOZMW-YTTGMZPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 558.64, ALogP 5.47, HBA 6, HBD 5, PSA 126.72, QED 0.18
Compound (SMILES): COc1ccccc1Cn1cnc2ccc(-c3cc(NC(=O)CCCCCC(=O)NO)n[nH]3)cc21
InChIKey: MHFBZPRAMLINSJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 476.54, ALogP 3.88, HBA 7, HBD 4, PSA 134.16, QED 0.15
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)Nc3ccccc3N)cc2)cc1
InChIKey: FOAMEWDPCKZDGE-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.42, ALogP 4.17, HBA 4, HBD 4, PSA 105.48, QED 0.5
Compound (SMILES): C#CCCC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: OGBYHKXQUHBDLW-ACXKHFGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.6, ALogP 6.11, HBA 3, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): COCCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2cccs2)CC1
InChIKey: RWPHCLUGCPXDHL-XZMJRDFISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 460.6, ALogP 4.13, HBA 6, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(Nc2ccc(C#N)c(F)c2)n1
InChIKey: JZEQRAJTTVLSPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.39, ALogP 4.99, HBA 6, HBD 1, PSA 105.52, QED 0.68
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C#N)cc1F
InChIKey: PAMSIDBBEPEZAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 498.56, ALogP 4.55, HBA 7, HBD 2, PSA 128.06, QED 0.49
Compound (SMILES): CCOC(=O)CCCCn1cc(-c2ccc(Cn3ccc(N)nc3=O)cc2)nn1
InChIKey: DGGNKVFQLJCYFV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 396.45, ALogP 1.87, HBA 9, HBD 1, PSA 117.92, QED 0.43
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)N2CCCC2)NC(=O)[C@@H]1C3
InChIKey: WWUGBZRRCVAIIH-BVSLBCMMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 466.58, ALogP 2.92, HBA 4, HBD 2, PSA 94.74, QED 0.68
Compound (SMILES): CNCCN1CC[C@H](NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
InChIKey: RMIWGHBRLVZTBB-IBGZPJMESA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.53, ALogP 1.86, HBA 7, HBD 4, PSA 108.2, QED 0.44
Compound (SMILES): CC1(C)Cn2nncc2CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: SVBJBTVVKBPLDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.46, ALogP 2.68, HBA 6, HBD 1, PSA 96.77, QED 0.54
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC
InChIKey: MRKFVLTUFONGMP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.37, ALogP 3.16, HBA 8, HBD 1, PSA 113.88, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4ccccc4OC)o3)cc1)CC2
InChIKey: WNGGDGHHAXKFEC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 471.56, ALogP 5.03, HBA 7, HBD 0, PSA 69.85, QED 0.36
Compound (SMILES): CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3ccc(N)nc3=O)cc2)nn1
InChIKey: CHURSBASCCJOTO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 424.51, ALogP 2.65, HBA 9, HBD 1, PSA 117.92, QED 0.37
Compound (SMILES): CCn1c(-n2cc(/C=N/N=c3\scc(-c4ccc(Br)cc4)n3-c3ccccc3)c(-c3ccc(OC)cc3)n2)nc2[nH]c(=O)n(C)c(=O)c21
InChIKey: JDBVNWLHPGHURV-XQYUQICFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins by absorbance based assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 722.63, ALogP 5.52, HBA 12, HBD 1, PSA 129.38, QED 0.16
Compound (SMILES): COc1cc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccccc3)cc2)cc(OC)c1OC
InChIKey: QNGZOJVZLBUMFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 494.57, ALogP 4.51, HBA 7, HBD 1, PSA 86.33, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WAQSXJCBXLFGKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.49, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): CCOC(=O)CCCCCn1cc(Cn2cnc(N)nc2=O)nn1
InChIKey: WRFPHCVOMSYUJA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.37, ALogP -0.02, HBA 10, HBD 1, PSA 130.81, QED 0.5
Compound (SMILES): Nc1cnn2ccc(N3CCC[C@@H](O)C3)nc12
InChIKey: NEVBJXKMAMIRMI-MRVPVSSYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 233.28, ALogP 0.27, HBA 6, HBD 2, PSA 79.68, QED 0.74
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: GYPNCSYMNLQDPF-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 508.49, ALogP 4.94, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): CC1CCCOc2nc(c(-c3ccn[nH]3)cc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: PCEMUDBYUNXBGE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccccc21
InChIKey: RBPJDZXIGQTDNJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 374.44, ALogP 3.1, HBA 4, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)c(C)n2)cc1
InChIKey: GDZTYDDBHMPKTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIKey: LMBGLFJTKANOKK-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.45, ALogP 3.85, HBA 4, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCCCCC(=O)O)nn3)cc2)c(=O)n1
InChIKey: YKICEYORQFKXHA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.45, ALogP 2.17, HBA 8, HBD 2, PSA 128.92, QED 0.5
Compound (SMILES): C=CC(=O)Oc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: XYRHGXCDOPLTBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.47, ALogP 3.52, HBA 9, HBD 1, PSA 101.03, QED 0.2
Compound (SMILES): CCOC(=O)CCCCCCn1cc(Cn2cnc(N)nc2=O)nn1
InChIKey: KXQSHVRDAMYYEC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.4, ALogP 0.37, HBA 10, HBD 1, PSA 130.81, QED 0.48
Compound (SMILES): Nc1nc(=O)n(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)cc1F
InChIKey: PRUUYELLLOYQEB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.39, ALogP 1.33, HBA 8, HBD 2, PSA 128.92, QED 0.56
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cccs4)c3c2)[nH]n1)NO
InChIKey: MITSSTIPPZCDRU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.54, ALogP 3.93, HBA 7, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccc(Cl)cc4)c3c2)[nH]n1)NO
InChIKey: BXTHCXOSOMJIQC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.96, ALogP 4.52, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)N[C@@H](C)C(=O)O)cc(OC)c1C
InChIKey: ZQEFQZHUQRMRND-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.53, ALogP 4.02, HBA 4, HBD 2, PSA 88.1, QED 0.53
Compound (SMILES): COc1cc([C@H](C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C
InChIKey: OCWUNBLJBASPCI-IBGZPJMESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 504.57, ALogP 5.36, HBA 4, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4ccc(=O)[nH]c4=O)cc3)nn2)cc1
InChIKey: HKZIOKWWAXBCCU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.51, ALogP 2.65, HBA 8, HBD 1, PSA 111.87, QED 0.3
Compound (SMILES): O=C(NCc1cn(Cc2ccc(Oc3ccccc3)c(O)c2)nn1)c1cc2ccccc2oc1=O
InChIKey: VYCONRDQVKDCGH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.47, ALogP 3.86, HBA 8, HBD 2, PSA 119.48, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(C(=O)Oc4ccc(F)cc4)cc3)c2cc1OCCOC
InChIKey: IJVJYBMIISGGHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.52, ALogP 4.78, HBA 9, HBD 1, PSA 101.03, QED 0.16
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(OC(F)(F)F)c1
InChIKey: BWKNJMHYRLPTMV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 409.39, ALogP 3.9, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): CNCCN1CC[C@@H](NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
InChIKey: RMIWGHBRLVZTBB-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.53, ALogP 1.86, HBA 7, HBD 4, PSA 108.2, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(Br)cc3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: LSCWLQSJJYTOJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.4, ALogP 6.75, HBA 5, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): CN(C)c1ccn2ncc(N)c2n1
InChIKey: UDJSYOYGRVYMIC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 177.21, ALogP 0.38, HBA 5, HBD 1, PSA 59.45, QED 0.68
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C(F)(F)S(=O)(=O)F)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: TVJAWNLOLACAPH-DQUNLGLBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 567.59, ALogP 5.59, HBA 5, HBD 1, PSA 96.44, QED 0.27
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OC3CNC3)OC(C)(C)C4)n2)cn1
InChIKey: MLKVJQPKVBDECV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.47, ALogP 2.19, HBA 8, HBD 2, PSA 103.19, QED 0.65
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)O)cc(OC)c1C
InChIKey: MIPCSPHKKYDNQP-HSZRJFAPSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 470.61, ALogP 5.05, HBA 4, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): CCOc1nc2c(cc1C(=O)Nc1cccc(-c3ccnn3C)n1)CC(C)(C)O2
InChIKey: UCZXAMSXSPCPIM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.45, ALogP 3.24, HBA 7, HBD 1, PSA 91.16, QED 0.72
Compound (SMILES): Cc1cscc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: VBHPPIGKCSGSGG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 408.94, ALogP 6.67, HBA 6, HBD 1, PSA 50.7, QED 0.36
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccccc2)C3=O)cc1
InChIKey: DCSWPVYJGLVXRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 488.57, ALogP 5.02, HBA 6, HBD 0, PSA 96.7, QED 0.47
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC1CCCCN1C
InChIKey: QZOZQGZBUTXQNP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 618.76, ALogP 5.7, HBA 10, HBD 1, PSA 128.66, QED 0.24
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)c1ccccc1F
InChIKey: OVNYLURTQSDNSV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 293.32, ALogP 1.99, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): [2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1ccccc1)N(C(=O)C(C)=O)c1ccc2c(c1)oc1ccccc12
InChIKey: AYBBHAXDSGWIEH-HXISUTTISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.55, ALogP 6.27, HBA 4, HBD 1, PSA 79.62, QED 0.26
Compound (SMILES): CNCCNCc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCCCC3)C2)cc1
InChIKey: HOTVGBQTCMXBLC-RQNOJGIXSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.61, ALogP 4.28, HBA 5, HBD 3, PSA 71.2, QED 0.44
Compound (SMILES): COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)cc4C3)c1)C2
InChIKey: CVUVYFMEWGOIBY-UHFFFAOYSA-O
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 733.83, ALogP 7.48, HBA 5, HBD 1, PSA 79.31, QED 0.11
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(C=O)c(O)c3)c2cc1OCCOC
InChIKey: BNYOVNBGDHWACL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 413.43, ALogP 2.94, HBA 9, HBD 2, PSA 112.03, QED 0.36
Compound (SMILES): CCOC(=O)CCCCCn1cc(Cn2ccc(=O)[nH]c2=O)nn1
InChIKey: QDUQZCHLRKUKRK-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 335.36, ALogP 0.3, HBA 8, HBD 1, PSA 111.87, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4cc(C)c(N)nc4=O)cc3)nn2)cc1
InChIKey: PENXWRKKQFOSAZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.55, ALogP 3.25, HBA 9, HBD 1, PSA 117.92, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(-c2c[nH]cc2CNCCN)cc1
InChIKey: LUBCTIQAZDQPJR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 273.38, ALogP 2.52, HBA 3, HBD 3, PSA 63.07, QED 0.68
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: VAKRHVDJYPRWAU-XEMBYONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 433.28, ALogP 0.66, HBA 8, HBD 3, PSA 110.08, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4c(OC)ccc5ccccc45)o3)cc1)CC2
InChIKey: VUDNGPLZWGUZDD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 521.62, ALogP 6.18, HBA 7, HBD 0, PSA 69.85, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccc(C)cc3)cc2)cc1
InChIKey: JGMXSFMOWKJGNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.54, ALogP 4.8, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccsc2)CCOCC1
InChIKey: RLGPEIMOONDSLB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 (unknown origin) expressed in Xenopus laevis Oocyte cell membrane by Electrophysiology recording
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 331.44, ALogP 3.23, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(Cn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)Nc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cc1
InChIKey: KNZBFXVLHUNRJP-DPNNOFEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) in presence of ATP at 2 uM by enzymatic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.02, ALogP 4.27, HBA 7, HBD 2, PSA 114.56, QED 0.22
Compound (SMILES): Cn1ccc2ccc(C(=O)NCCCNC(=O)n3cc(F)c(=O)[nH]c3=O)cc21
InChIKey: DRKNDOYKIIKKGF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 387.37, ALogP 0.55, HBA 6, HBD 3, PSA 117.99, QED 0.55
Compound (SMILES): CSc1cccc2c(Nc3ccc(N(C)C)cc3)c3ccccc3nc12
InChIKey: XICOSKQSQQWDBX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.5, ALogP 5.92, HBA 4, HBD 1, PSA 28.16, QED 0.36
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3c(F)cccc3F)cn2)CCc2ccccc21
InChIKey: JRVHQCPGPIAAIE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 410.42, ALogP 3.37, HBA 4, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human ABL1 assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCC(F)F
InChIKey: VZMUGVLAVYUNQR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 515.5, ALogP 4.18, HBA 9, HBD 1, PSA 125.42, QED 0.33
Compound (SMILES): C1=C(c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)COC1
InChIKey: YKOORZPNFGWYGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.54, ALogP 6.13, HBA 7, HBD 1, PSA 59.93, QED 0.37
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2cnnn21
InChIKey: KTCOFLOJRYYTOS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.43, ALogP 2.46, HBA 6, HBD 1, PSA 96.77, QED 0.55
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(C)C
InChIKey: KTMXNQHYVZWYHQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 577.71, ALogP 6.26, HBA 9, HBD 1, PSA 125.42, QED 0.22
Compound (SMILES): CCOc1nc2c(cc1C(=O)Nc1cnn(C)c1)CC(C)(C)O2
InChIKey: JYJJFFFQWINWDY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 316.36, ALogP 2.18, HBA 6, HBD 1, PSA 78.27, QED 0.94
Compound (SMILES): O=C(NO)c1cccc(-c2nc(CSc3ccccc3)no2)c1
InChIKey: YQTNNKCFDHODAE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.37, ALogP 3.15, HBA 6, HBD 2, PSA 88.25, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: MBYJXKZXQPJSFR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(-c2ncccn2)nc1OCC1CCCC1
InChIKey: WAPYWEKLTJOOTD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 547.64, ALogP 5.41, HBA 9, HBD 1, PSA 125.42, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
InChIKey: OHEAMFYXJIKCRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR partial length (R669 to V1011 residues) expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccccc4)c3c2)[nH]n1)NO
InChIKey: GUBLCMOQZJHWRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 460.54, ALogP 4.26, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): CC(C)/C=C(\C#N)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: WRTCDJFSVFWNPM-DNHISCSRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 528.66, ALogP 6.81, HBA 4, HBD 1, PSA 86.09, QED 0.19
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ncccn3)n2-c2ccccc2)cc1
InChIKey: OLQDSNWKUFCJAB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.42, ALogP 4.16, HBA 6, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: RODNKXOMRPTUKZ-DRYZDSLUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 497.34, ALogP 1.31, HBA 8, HBD 4, PSA 116.32, QED 0.35
Compound (SMILES): CC(C)C[C@@H]([C@H](O)C[C@H](O)C#CCCCCCCOCc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: BKPYOSPNFHXXCM-XIIJWGSISA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 498.66, ALogP 5.08, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): Cc1cc(C)c2nc3ccccc3c(Nc3ccc(N(C)C)cc3)c2c1
InChIKey: UBHYTQCPSMASOG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 341.46, ALogP 5.81, HBA 3, HBD 1, PSA 28.16, QED 0.48
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(F)cc3C2)c1)N1Cc2ccc(F)cc2C1
InChIKey: VCJMLPLFLKLIBO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.42, ALogP 3.98, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): CC1CC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2cccc(n2)O1
InChIKey: ZDINNWICAGKAOR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): CC(C(=O)NCCn1[se]c2ccccc2c1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: BTGWGYDBMLRLRI-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 467.4
Compound (SMILES): CCn1c(SCCCN2C(=O)c3ccccc3C2=O)nc2cc3ccccc3cc2c1=O
InChIKey: JIESRSCDDHHNLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant KDR
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.53, ALogP 4.35, HBA 6, HBD 0, PSA 72.27, QED 0.15
Compound (SMILES): COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccccc4C3)c1)C2
InChIKey: VTCYWRXCWTWXKD-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.46, ALogP 3.71, HBA 4, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C#N)cc1Cl
InChIKey: GUXLWUBKRJVKCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 515.02, ALogP 5.06, HBA 7, HBD 2, PSA 128.06, QED 0.45
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(F)cccc4F)c3c2)[nH]n1)NO
InChIKey: LYYOHGCLJGVKGA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 482.49, ALogP 4.15, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): CC1CCCOc2cccc(n2)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: VVYRMBWTKGWEFU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): CC(C)c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1
InChIKey: SONRLQYCJFOGIK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6His-tagged human HSP90alpha N-terminal domain (1 to 223 residues) expressed in Escherichia coli BL21 DE3 cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 281.36, ALogP 3.67, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): NC1(CO)CCN(c2nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]2)C1
InChIKey: AWGQXUZVQQYMAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 411.41, ALogP 1.82, HBA 8, HBD 3, PSA 116.84, QED 0.6
Compound (SMILES): CN(C)c1ccn2ncc(N(C)C)c2n1
InChIKey: YWFNHXAQDOVVAI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 205.26, ALogP 0.86, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): CC1CCN(c2ccn3ncc(N(C)C)c3n2)C1
InChIKey: DIAJVLBPGYXCCU-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 245.33, ALogP 1.64, HBA 5, HBD 0, PSA 36.67, QED 0.81
Compound (SMILES): O=C(c1ccc2cc[nH]c2c1)N1CCC(CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIKey: LHZQQNSHGOVHCL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 441.46, ALogP 2.05, HBA 5, HBD 3, PSA 120.06, QED 0.52
Compound (SMILES): CC(C)Cn1c(C(=O)NCCCNC(=O)n2cc(F)c(=O)[nH]c2=O)cc2cc(F)ccc21
InChIKey: NAXBTMOXVUBTMT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.44, ALogP 1.8, HBA 6, HBD 3, PSA 117.99, QED 0.48
Compound (SMILES): COc1cccc(N2CCN(CC(O)COc3ncnc4ccccc34)CC2)c1
InChIKey: NQWHKZFLRJPUMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.48, ALogP 2.2, HBA 7, HBD 1, PSA 70.95, QED 0.66
Compound (SMILES): CNCCN1CCC(NC(=O)c2ccc3c(Nc4ccc(CNC)cc4)ncnc3c2)C1
InChIKey: CHJLXUSKMYFZML-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.56, ALogP 2.12, HBA 7, HBD 4, PSA 94.21, QED 0.41