lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(S(C)(=O)=O)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: BIKAZQGPEICXRT-NVPQOPPXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 604.77, ALogP 3.96, HBA 7, HBD 3, PSA 148.1, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2C(=O)c2ccccc2)cc1
InChIKey: KLCFTQKXTMMGNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 3.26, HBA 4, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): O=C(O)c1csc2cc(N3CCC4(CC3)CC(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc12
InChIKey: SSDRFIPSFMUGTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 612.67, ALogP 8.24, HBA 7, HBD 1, PSA 85.03, QED 0.2
Compound (SMILES): c1cncc(Oc2ccc(-c3ccn[nH]3)cc2)c1
InChIKey: WCHAOYVYDPAKBH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 237.26, ALogP 3.26, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cncc(C(F)(F)F)c1
InChIKey: HWCWGSZJIPJTMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 94.54 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.32, ALogP 2.72, HBA 8, HBD 2, PSA 124.75, QED 0.54
Compound (SMILES): CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: VWSYGEUBHRQSEW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.48, ALogP 4.02, HBA 6, HBD 2, PSA 106.24, QED 0.43
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CNC[C@H](O)CO
InChIKey: PVNKGBCGFKZDJP-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 253.62 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.63, ALogP 5.08, HBA 7, HBD 3, PSA 111.81, QED 0.18
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NC3CCN(C)CC3)cc1C2=O
InChIKey: HWBTZRXGOPXEAJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 75.45 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.41, ALogP 1.64, HBA 7, HBD 1, PSA 92.51, QED 0.75
Compound (SMILES): NC(=O)/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
InChIKey: PLODZAUEAYITNE-ZMVSMXTFSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.31, ALogP 2.47, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc(F)cc2)n1)c1nccs1
InChIKey: ZTJYOFGJOQJRPF-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
Measurement: IC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.53, ALogP 3.81, HBA 9, HBD 2, PSA 91.99, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(CCOCCOCCOCCNC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5O)nn2)C(C)(C)C)cc1
InChIKey: BOESTBMERALAJF-AUVMKGOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) by SPR assay
Measurement: Kd = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 1269.66
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)no2)C1
InChIKey: KBVHZOVAGAWMFF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.59, ALogP 6.28, HBA 5, HBD 2, PSA 83.29, QED 0.31
Compound (SMILES): O=C(NC(Cc1ccccc1Cl)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: NLCSQQHYZXHSGZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 410.86, ALogP 3.74, HBA 4, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3c[nH]nc3-c3cccc(OC)c3)n2)c1
InChIKey: HQJXPHWMPXUYHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 442.48, ALogP 4.42, HBA 7, HBD 3, PSA 114.05, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(NC4CCNCC4)c3n2)cn1
InChIKey: XTBIJHLCFOXCAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 373.38, ALogP 3.87, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl
InChIKey: PMJDNXZCUXYUDO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 channel (unknown origin) at half inactivation state at -120 mV conditioning pulse by voltage clamp electrophysiological recording
Measurement: IC50 = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.46, ALogP 4.79, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cn1nccc1Nc1ncc(F)c(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIKey: CZUPIMHVUYPWBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 25.81 nM (pChEMBL 7.590000152587891)
Descriptors: MW 460.9, ALogP 4.54, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c5n(n(-c6ccc(F)cc6)c4=O)CCCC5)cc3F)c2cc1OC
InChIKey: KJOOWRAONULLAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 572.57, ALogP 5.86, HBA 8, HBD 1, PSA 96.61, QED 0.26
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3nccs3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Cl)c(F)c(Cl)c1
InChIKey: ZRSSCEACIWCBNY-QGHZAEEISA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 507.4, ALogP 3.27, HBA 10, HBD 2, PSA 102.52, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(Br)c(F)c1
InChIKey: JKYDSBGVHKVKLG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.17, ALogP 2.39, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): C=CC(=O)N1C[C@H]2C[C@@H](n3nc(-c4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c4c(C)ncnc43)[C@@H]1C2
InChIKey: HIWJANFZFXOFCC-BTZRARBUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 519.61, ALogP 5.14, HBA 8, HBD 0, PSA 90.96, QED 0.3
Compound (SMILES): CCCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(-c4cn(C)c5ncnc(N)c45)c(F)c3)nccc21
InChIKey: ONQSFNDQYRIZPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 537.57, ALogP 6.03, HBA 8, HBD 2, PSA 103.65, QED 0.27
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)C
InChIKey: CWKDDAOPKIZYJK-LWSSLDFYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.59, ALogP 0.99, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccncc2)cc1
InChIKey: APNNPXNFLOJVDO-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 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 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)NCc4ccccc4)cc3)no2)C1
InChIKey: GCHPRZNTQCGPPU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 513.62, ALogP 5.96, HBA 5, HBD 2, PSA 83.29, QED 0.3
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(C3CCCC3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: ZZVMYSDKVARGBG-VNKGTZQQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 802.97, ALogP 5.69, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccccc3)c2)cc1O
InChIKey: CTQXQTVRAJOIOI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 306.32, ALogP 3.9, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1cccc2c1cc(C(=O)N=C(N)N)n2C
InChIKey: GQDPOVZZWPHAQR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 230.27, ALogP 0.9, HBA 2, HBD 2, PSA 86.4, QED 0.56
Compound (SMILES): O=C(c1ccnc2ccc(C3CCCC3)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: BKLDZZWVUVCULW-INIZCTEOSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.5, ALogP 3.94, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1cc(F)c(OCCCCC(=O)O)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: WZQPRQVCUJQEAY-JZEXYRHJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 628.6, ALogP 4.32, HBA 7, HBD 3, PSA 148.1, QED 0.18
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CCC(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: UPPLXTQSJMKHNM-SFHVURJKSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 604.63, ALogP 5.79, HBA 8, HBD 3, PSA 118.13, QED 0.21
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: NCGOROUZONSZHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 613.61, ALogP 6.21, HBA 10, HBD 2, PSA 143.09, QED 0.2
Compound (SMILES): Fc1ccc2c(c1)OCC=C2c1c[nH]cn1
InChIKey: MGNCNFRKTVNKFZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 216.22, ALogP 2.37, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): NC1CC1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIKey: FOOLAZWZXXARID-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 722.93, ALogP 3.29, HBA 9, HBD 9, PSA 215.81, QED 0.04
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CO)C4CCCCC4)n(C)n3)n2)c1
InChIKey: OZVOIWOMHPQTAD-JOCHJYFZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.57, ALogP 3.91, HBA 7, HBD 3, PSA 104.96, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: OWSARESXAAVFSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 341.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 678.21, ALogP 9.17, HBA 8, HBD 2, PSA 90.42, QED 0.11
Compound (SMILES): CC(C)(Oc1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIKey: IJDXGQLOUORNSC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.45, ALogP 4.27, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: WLDNKWUBLPJCPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 761.94, ALogP 2.66, HBA 8, HBD 6, PSA 162.16, QED 0.1
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccncc4)c3c2)c1
InChIKey: NRJJWHQXVCZTST-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 395.47, ALogP 4.4, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: OHDUCASTVIJUFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 417.47, ALogP 3.3, HBA 8, HBD 2, PSA 115.1, QED 0.51
Compound (SMILES): CCC(=O)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1.Cl
InChIKey: ANHAPVFSFLUCAD-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 19.22 nM (pChEMBL 7.71999979019165)
Descriptors: MW 382.41, ALogP 3.78, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): NS(=O)(=O)c1c(CC2CNC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: KBMBRJNMRZPMFY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 453.57, ALogP 1.41, HBA 7, HBD 4, PSA 138.68, QED 0.44
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cc[nH]n3)cnc3[nH]ccc23)CC1
InChIKey: GSGLYMQCWYULCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(Cn2nnc3c(C(=O)NCC4CC(F)(F)C4)cccc32)ccc1F
InChIKey: LJQGHKNSFBSZFJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 443.43, ALogP 3.52, HBA 5, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc1C2=O
InChIKey: DMULDUDJPCWGSS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.4, ALogP 3.81, HBA 6, HBD 1, PSA 89.27, QED 0.53
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccncn1)N(CCOC(F)F)c1cccc2ocnc12
InChIKey: BPUUILJXOFEAND-VXGBXAGGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.35, ALogP 2.99, HBA 6, HBD 0, PSA 81.35, QED 0.63
Compound (SMILES): COc1ccc(-n2c(=O)n(C)c3cnc(Nc4ccc(OC)cc4C)cc32)cc1
InChIKey: JFZBEJKCLYCEPN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.44, ALogP 3.79, HBA 7, HBD 1, PSA 70.31, QED 0.56
Compound (SMILES): c1ccc(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)cc1
InChIKey: UBFHWVSEKJUEFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of TRPV6 (unknown origin) transfected in HEK293 cells assessed as reduction in TRPV6-induced Cd2+ influx
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 359.47, ALogP 4.19, HBA 4, HBD 0, PSA 28.6, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: XGLHGHJWPMVVAE-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 328.37, ALogP 2.5, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Oc1c(Br)cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1OC
InChIKey: ADRLWUFSRZSWAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged human PARP1 incubated for 30 mins by chemiluminescence based UV/visible spectrophotometric analysis
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.33, ALogP 3.22, HBA 6, HBD 2, PSA 124.37, QED 0.51
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)C1CCCCC1
InChIKey: XIWFCTTXXFZMOY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.58, ALogP 5.08, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3c2OCCO3)CC1
InChIKey: XVAWMHXVTPZRSI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 449.52, ALogP 1.91, HBA 10, HBD 1, PSA 111.63, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1Cc2ccc(O)cc2CN1)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: QNHKYFXFXMWWSB-GAEWZJCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 998.24, ALogP 2.05, HBA 10, HBD 10, PSA 277.2, QED 0.03
Compound (SMILES): C/C(=C(\c1ccccc1)c1ccc(NC(=O)C(=O)O)cc1)c1ccc(Cl)cc1
InChIKey: FMBTYXUXIBZVDL-QNGOZBTKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 391.85, ALogP 5.34, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): COc1cc(C#N)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: IXGDIMJTMVENCJ-RWVWEHBMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 551.68, ALogP 4.43, HBA 6, HBD 3, PSA 137.75, QED 0.41
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)N3CCOCC3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2n1
InChIKey: XSYMDIKALXGDIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.94, ALogP 2.19, HBA 6, HBD 1, PSA 93.53, QED 0.6
Compound (SMILES): CC(c1ccccc1)C(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: YBJPOWHNDITYDZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3cccc(Oc4ccccc4)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: HEISEQZVBRFDOC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 511.6, ALogP 7.36, HBA 7, HBD 2, PSA 97.48, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIKey: RPBWYDJERVKQSL-XQQFMLRXSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 326.51, ALogP 2.05, HBA 5, HBD 2, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ncccn2)s1
InChIKey: VVDMNYKDRYOQME-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 537.71, ALogP 5.58, HBA 8, HBD 1, PSA 106.84, QED 0.28
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCCN5CCCCC5)cn4)c3)n2)c1
InChIKey: XUMNDEDJVWYXQE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Lumi kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 569.57
Compound (SMILES): C#CCN1C(=O)[C@H](C)N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: KDZIESJUFYBJGD-NSHDSACASA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 383.36, ALogP 2.01, HBA 6, HBD 2, PSA 81.59, QED 0.62
Compound (SMILES): CNCCN(C)Cc1ccccc1O[C@H]1CCCC[C@@H]1C.Cl.Cl
InChIKey: BBVIKBJAKLDVFX-SVNBKUCYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.45, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): C=CCCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BUUMKPWBZWRRNY-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.46, ALogP 2.15, HBA 7, HBD 2, PSA 89.64, QED 0.47
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)NC(CN4CCOCC4)C5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: WHCRITWDMQOUKZ-BFIWAFJNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 889.09, ALogP 7.76, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cs/c2=N\N=C\c2cc(=O)oc3cc(OCCC(C)C)ccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ROCVMGQMCFWESV-LROWHWKPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 763.82, ALogP 4.94, HBA 16, HBD 0, PSA 183.52, QED 0.06
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(=O)Nc1ccccc1
InChIKey: GCGVASUGIMXBIJ-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.75, ALogP 2.16, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccc(Cl)cc3)c2)cc1O
InChIKey: LLVKXIGPGHPNCY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.77, ALogP 4.55, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: VYFLOYDQKYXKNG-GPDYWRALSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 5398 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1611.84
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ncnc(Nc2ccc(Cl)cc2)n1)c1nccs1
InChIKey: LEDZHWJXYZFWDT-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
Measurement: IC50 = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 478.97, ALogP 3.72, HBA 10, HBD 2, PSA 104.88, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CNc2cc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: RNFCTZWAYWPDNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 4.01, HBA 7, HBD 3, PSA 92.58, QED 0.53
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(N)cc3)ncc21
InChIKey: XFMJCZROEBRWTB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.4, ALogP 3.18, HBA 6, HBD 2, PSA 77.87, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3cccc(-c4ccccc4)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: HULVIXZFZDGOPT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.6, ALogP 7.24, HBA 6, HBD 2, PSA 88.25, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBAMSGNONDBVQQ-XTWRPRLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1016.3
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(Cl)cc1
InChIKey: XKHKCRHOFDDRLU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.88, ALogP 5.21, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CC2)c2cccnc2)cc1
InChIKey: OMEKWEAKEKVEHF-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.51, ALogP 4.64, HBA 4, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: CVIOPHHSWRSKCY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 875.18, ALogP 1.27, HBA 16, HBD 3, PSA 242.56, QED 0.09
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCNc2ccccc2)cc1
InChIKey: BYXLCLGIZIQVOR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.48, ALogP 5.14, HBA 4, HBD 1, PSA 39.08, QED 0.44
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3cccc(F)c3O)cc2)(C(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: OZMRMXKVCJZICT-CIVUBGFFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 603.95, ALogP 1.36, HBA 12, HBD 6, PSA 223.37, QED 0.12
Compound (SMILES): C/C(=N\OCc1ccc(F)cc1)c1cc2ccccc2oc1=O
InChIKey: BMGAUZBSWRWOQB-UDWIEESQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 311.31, ALogP 3.87, HBA 4, HBD 0, PSA 51.8, QED 0.42
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(OC(F)F)c3)C1)C2
InChIKey: ZCOXCLBONKFIOZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.42, ALogP 3.06, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(Cn2cnc3ccc(Cl)nc32)ccc1F
InChIKey: XUZLJISSHBHXIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 330.75, ALogP 3.4, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(OCc1ccccc1)ONC(=O)c1ccccc1
InChIKey: KOHJNOAGHMOINK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 271.27, ALogP 2.68, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: IRASNKAESFOEJA-FJGOKHBRSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 466.54, ALogP 0.35, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCNCC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: WRXAKUTXCLPULR-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.45, ALogP 0.78, HBA 8, HBD 2, PSA 87.13, QED 0.71
Compound (SMILES): Nc1nc(COC(=O)[C@@H]2CS[C@H]3CS[C@H](CS)N32)cs1
InChIKey: CTXPHBZPNOGTNT-YIZRAAEISA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 349.53, ALogP 1.51, HBA 9, HBD 2, PSA 68.45, QED 0.63
Compound (SMILES): O=C(OC[C@@H]1CCCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MMYALSIAPXGPPF-MLBFCADUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(F)cc1
InChIKey: SDIIOKMAQAQRQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 400.41, ALogP 3.75, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): COc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1
InChIKey: CPZCWRLQEVXMKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529, ALogP 5.05, HBA 7, HBD 1, PSA 99.25, QED 0.3
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: QPUUCIOYBZTCHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.53, ALogP 4.72, HBA 6, HBD 1, PSA 91.61, QED 0.33
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)c1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIKey: FCZHUALVCHRYFY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using WRCYEKMALK as substrate by Michaelis-Menten analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.5, ALogP 2.99, HBA 6, HBD 1, PSA 90.39, QED 0.67
Compound (SMILES): CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
InChIKey: INCVUGCZQZUSSU-XFISEFNXSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 860.93, ALogP 5.9, HBA 12, HBD 4, PSA 188.09, QED 0.08
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCNCC5)cc4)cc23)cc1OC
InChIKey: JMAUMVSVAGABRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 414.51, ALogP 4.32, HBA 5, HBD 2, PSA 62.41, QED 0.51
Compound (SMILES): Nc1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIKey: UKIORIWISGQFSR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 0.378 nM (pChEMBL 9.420000076293945)
Descriptors: MW 441.42, ALogP 2.39, HBA 8, HBD 3, PSA 153.53, QED 0.44
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1Cl
InChIKey: SXGLKAJWKHWEPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19.51 nM (pChEMBL 7.710000038146973)
Descriptors: MW 433.94, ALogP 4.71, HBA 5, HBD 1, PSA 57.28, QED 0.5
Compound (SMILES): COc1ccc(N(C(=O)OCc2ccccc2)c2cc3c(cn2)n(C)c(=O)n3C2CCOCC2)c(C)c1
InChIKey: SZBSMNIHUZBMLQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.57, ALogP 4.88, HBA 8, HBD 0, PSA 87.82, QED 0.37
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccc(F)c3)cc2C1=Cc1ncc[nH]1
InChIKey: HMRYNNNYBMXRRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 348.34, ALogP 3.29, HBA 3, HBD 3, PSA 86.88, QED 0.63