lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(F)c(F)c(F)c4F)c(F)cc23)CC1
InChIKey: KYTZIVPNAGPNQU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 623.59, ALogP 4.86, HBA 8, HBD 1, PSA 121.14, QED 0.11
Compound (SMILES): COCCN1CN(CCO)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: UGSHPKWLOKPJNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 452.41, ALogP -0.25, HBA 8, HBD 3, PSA 124.34, QED 0.5
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(CCc2ccccc2OC)C1
InChIKey: NJLOFOBMZJFGNH-PXDATVDWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in PathHunter cells assessed as beta-arrestin recruitment incubated for 90 to 180 mins by microplate reader analysis
Measurement: EC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 443.59, ALogP 4.53, HBA 3, HBD 1, PSA 48.57, QED 0.58
Compound (SMILES): CCn1cc(-n2c(C)c(C(=O)Nc3ccc(/C(N)=N\O)cc3)c3cc(OC)ccc32)cn1
InChIKey: RJHMTGFNNQHVLN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.48, ALogP 3.51, HBA 7, HBD 3, PSA 119.69, QED 0.19
Compound (SMILES): O=C(O)[C@@H]1C[C@H](F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: JMHNWHUHQKUBDL-RDDKPOADSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 459.53, ALogP 4.94, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccco2)CC1c1cc2ccc(F)cc2nc1Cl
InChIKey: KYFPBKZSTOKEDB-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 209.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.81, ALogP 4.16, HBA 5, HBD 1, PSA 96, QED 0.63
Compound (SMILES): CCc1c(NC(=O)Nc2ccc(C(=O)O)cc2)c2cc(OC)ccc2n1-c1ccc(C(C)(C)C)cc1
InChIKey: VXNSFOMOBSTEIK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 722.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.58, ALogP 6.84, HBA 4, HBD 3, PSA 92.59, QED 0.28
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(OCCCCCC(=O)NO)cc1
InChIKey: FEPPBWWTGCVFTP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 482.58, ALogP 5.81, HBA 6, HBD 3, PSA 113.3, QED 0.12
Compound (SMILES): Cc1cccnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: LCPLOHGTULPBDZ-LRBNCQHVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 526.68, ALogP 6.99, HBA 4, HBD 1, PSA 54.04, QED 0.26
Compound (SMILES): COCCOc1cc([C@@H](Oc2nn(C)c3nnc(-c4n[nH]c(=O)[nH]c4=O)cc23)C(F)F)ccn1
InChIKey: GQDDEDBLFUWRSV-CQSZACIVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 476.4, ALogP 0.61, HBA 11, HBD 2, PSA 162.79, QED 0.33
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(N)nc3F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: GMADDDWWDIDBME-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 503.93, ALogP 3.98, HBA 9, HBD 1, PSA 113.74, QED 0.35
Compound (SMILES): CCCCN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIKey: MYJNJYHTKBMGCL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.07, ALogP 4.93, HBA 7, HBD 4, PSA 114.52, QED 0.31
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): COCCN1CN(CC(=O)N(C)C)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: HXKSEKQCRCDSLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 493.47, ALogP -0.15, HBA 8, HBD 2, PSA 124.42, QED 0.52
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@@H](NS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: RILJIUPGSHEYLY-BETUJISGSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 375.45, ALogP 1.63, HBA 6, HBD 3, PSA 130.13, QED 0.73
Compound (SMILES): Cc1cc(B(O)O)ccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: IEAIULGEXAOJHR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.36
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)n3ccnc23)C1
InChIKey: YIRQRLSJXIGPIZ-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.39, ALogP 3.32, HBA 6, HBD 1, PSA 58.35, QED 0.76
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cccc(Sc3ccc4nc(N5CCC(C)(N)CC5)sc4n3)c2Cl)=C(O)C1(C)C
InChIKey: PXTLXCUEVWXAFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 573.14, ALogP 4.81, HBA 9, HBD 3, PSA 124.68, QED 0.37
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)NCCCNCCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C
InChIKey: MMYVOVMXLRUAOI-ODWPGZNDSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.78, ALogP 0.33, HBA 10, HBD 7, PSA 210.21, QED 0.05
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1CCl
InChIKey: CPTWMSBPNXCQMP-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 10.44 nM (pChEMBL 7.980000019073486)
Descriptors: MW 482.97, ALogP 3.27, HBA 8, HBD 1, PSA 102.36, QED 0.53
Compound (SMILES): O=C(NCc1ccnnc1)c1ncc2c(=O)n(CC3CCCC3)ccc2c1O
InChIKey: RJHHGECXOVIHRV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.42, ALogP 2.01, HBA 7, HBD 2, PSA 110, QED 0.7
Compound (SMILES): Fc1ccc(C2CNCCO2)s1
InChIKey: NNGXUJYUOMCGHF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 187.24, ALogP 1.55, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(Nc1cnn(-c2ccc(C(=O)NC3CC3)cc2)c1)Nc1cccc2ccccc12
InChIKey: XUJNLEJUJSUBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 6549 nM (pChEMBL 5.179999828338623)
Descriptors: MW 411.47, ALogP 4.56, HBA 4, HBD 3, PSA 88.05, QED 0.45
Compound (SMILES): COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(N)=O
InChIKey: UREVHPGWGNROQZ-KSFYIVLOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.69, ALogP 3.55, HBA 8, HBD 2, PSA 130.75, QED 0.46
Compound (SMILES): CNCCCCNC1CCCC1c1ccc(Cl)c(Cl)c1
InChIKey: HIVXCSHMOAIXTO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 315.29, ALogP 4.22, HBA 2, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ncccc1F
InChIKey: OYMFBQRXJFLLHG-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 296.75, ALogP 3.95, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncn3C)c2)cc1C(=O)OC
InChIKey: ITTYZZDTBOPNHG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.48, ALogP 3.29, HBA 6, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(Cc2cnccn2)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AATYMAQNUAXETH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 590.62, ALogP 4.72, HBA 11, HBD 2, PSA 149.08, QED 0.28
Compound (SMILES): Cc1cncc(NC(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: OXGIVKKHCBZFFB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 115.12 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.38, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCCCc1cnc(C(=O)NC[C@@H](N)C(=O)O)[nH]1
InChIKey: JKEPPDKYRLOZTC-MRVPVSSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 254.29, ALogP -0.11, HBA 4, HBD 4, PSA 121.1, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(NCCc2cccc(F)c2)C(=O)c2ncccc21
InChIKey: NIVRSGFRGILTHK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant human NSD3 incubated for 30 mins in presence of SAM and nucleosome by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.75, ALogP 2.88, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5[nH]ccc45)nc3C(C)(C)C#N)N21
InChIKey: HOZFBOSHBHNOEK-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant ATR incubated for 40 mins by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.45, ALogP 2.81, HBA 7, HBD 1, PSA 99.95, QED 0.72
Compound (SMILES): C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(C3)SCc3sc(N)c(C#N)c34)n2)C1
InChIKey: MGVNWOGPIFVJDH-YBEMNCNDSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 572.74, ALogP 2.66, HBA 12, HBD 2, PSA 127.66, QED 0.55
Compound (SMILES): COc1ccc2c(Oc3ccc(NS(N)(=O)=O)cc3)ccnc2c1
InChIKey: YDPVHBWULHMYJX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 at pH 8
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 345.38, ALogP 2.65, HBA 5, HBD 2, PSA 103.54, QED 0.74
Compound (SMILES): CC(C)C(=O)NC[C@@H](N)C(=O)O
InChIKey: IQXFSNNUHFSTBI-RXMQYKEDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 174.2, ALogP -0.83, HBA 3, HBD 3, PSA 92.42, QED 0.52
Compound (SMILES): COc1ccccc1CNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: LQCBUZLBEGIDAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 342.44, ALogP 5.13, HBA 2, HBD 2, PSA 37.05, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: UAXSDMFCQXJKBL-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 342.45, ALogP 4.58, HBA 3, HBD 3, PSA 66.73, QED 0.5
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: IGVNBXNMDSZURX-MJZINZTCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 723.07, ALogP 3.67, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): C=CCn1c(=O)c2c(NC3CC3)nc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: HDAAFNJRRUBFEM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 555.69, ALogP 3.46, HBA 11, HBD 3, PSA 116.37, QED 0.27
Compound (SMILES): Cc1cnn(C)c1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: LJWVGRXZLMBGLQ-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 504.64, ALogP 2.82, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): O=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2ccccc12
InChIKey: UYXBIBXHCJINDT-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 409.3, ALogP 6.27, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CCOc1cncc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: ILYPTVXNSHTVSF-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.61, ALogP 3.33, HBA 9, HBD 1, PSA 90.1, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: CPWDPNAAVHWMCG-WMPKNSHKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 632.65, ALogP 7.1, HBA 7, HBD 2, PSA 69.45, QED 0.22
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN(CCc1ccccc1)CC1CCC1
InChIKey: KOJWNSWCPIOJQV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.48, ALogP 3.67, HBA 3, HBD 1, PSA 41.03, QED 0.67
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Br)cc3Br)c2cc1OC
InChIKey: PIRGZTMWOUNBGL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 463.13, ALogP 5.39, HBA 5, HBD 1, PSA 67.17, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccc(-c2ccccc2)cn1
InChIKey: SSOASHQLVXFUQB-LICLKQGHSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.37, ALogP 3.71, HBA 5, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc3ccc(Oc4c[nH]c5ncc(Cl)cc45)cc3s2)cc1
InChIKey: FABOYXWSBWKEAM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 56.52 nM (pChEMBL 7.25)
Descriptors: MW 460.87, ALogP 7.38, HBA 5, HBD 2, PSA 62.83, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QANKBMDZDHAQFS-RWWMWHHFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 961.05, ALogP -4.09, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: ZBNZFAFJBYPVEB-FXPVSEKBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 4234.05
Compound (SMILES): O=C(Nc1cccc2c1OC(F)(F)O2)Nc1c[nH]c2ccccc12
InChIKey: IYFVABXQRKWJSK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 331.28, ALogP 4.13, HBA 3, HBD 3, PSA 75.38, QED 0.66
Compound (SMILES): CC1(c2noc([C@@H]3C[C@@H]3F)n2)CCN(C(=O)Nc2c(C#N)cccc2-c2ccc(C3CC3)nc2)CC1
InChIKey: KVBHCWUASWKQAI-RTWAWAEBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R transfected in doxycycline induced human Expi293F cells incubated for 1 hrs by HTRF-FRET analysis
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 486.55, ALogP 5.29, HBA 6, HBD 1, PSA 107.94, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: DPGMHBJEBOQQTC-IAPPQJPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 681.82, ALogP 3.87, HBA 11, HBD 1, PSA 135.68, QED 0.27
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: XNRYBYNLHHTLRG-ZGAMINNJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 3349 nM (pChEMBL 5.46999979019165)
Descriptors: MW 659.12, ALogP 4.4, HBA 11, HBD 1, PSA 161.52, QED 0.17
Compound (SMILES): C[C@H](C(=O)Nc1ccc2nccnc2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XAFGKYSRQCSVDT-CCYSWBQLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 536.68, ALogP 5.84, HBA 6, HBD 1, PSA 112.81, QED 0.53
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCCN3CCOCC3)cc12
InChIKey: MCKNDXYKSVNGPQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.58, ALogP 2.1, HBA 6, HBD 4, PSA 115.92, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(F)cc43)C(=O)N2C2CC2)cc1
InChIKey: KOYNBCRNTNJJDG-WPVBHTSVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 458.5, ALogP 2.56, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]c(-c3ccccc3)nc12)[C@H](O)CO
InChIKey: NIROIJCUUGXFRQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 325.32, ALogP 0.88, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: GASMAQYFJBZASJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 76460 nM (pChEMBL 4.119999885559082)
Descriptors: MW 493.55, ALogP 3.85, HBA 7, HBD 3, PSA 137.57, QED 0.36
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@](C)(O)C5CC5)C4)c3F)C2=O)n1
InChIKey: ZDGLVTACJZNVRK-IZLXSDGUSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 589.02, ALogP 3.64, HBA 7, HBD 2, PSA 103.59, QED 0.46
Compound (SMILES): CCOCc1nc2c(N)nc(C)c(Sc3c(N)cc(CN4CCN(C)CC4)cc3OC)c2[nH]1
InChIKey: IZDHTRQVGQEWRD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP reporter gene using Quanti-blue as substrate preincubated for 20 hrs followed by substrate addition and measured after 1 hr by spectrophotometric analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.63, ALogP 2.87, HBA 9, HBD 3, PSA 118.55, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)c1
InChIKey: QBNXBHAZHISOQG-RWZHQRSYSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 514.67, ALogP 5.9, HBA 5, HBD 1, PSA 96.26, QED 0.54
Compound (SMILES): O=C(CCCc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)cc1
InChIKey: HMFZZNFNKQVNAJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.38, ALogP 4.99, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc(OC)c1
InChIKey: PVLCUBLOHSEYHN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.46, ALogP 4.63, HBA 6, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): CCn1c2c(c3ccccc31)CN(CCCCNCc1c(OCc3ccc(F)cc3)ccc3ccccc13)CC2
InChIKey: PVGAXOMKKJXKEE-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild type human KNa1.1 expressed in HEK293T cells by patch-clamp electrophysiology method
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.71, ALogP 7.46, HBA 4, HBD 1, PSA 29.43, QED 0.18
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5cccc(F)c45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: CDSAEMGIGNMGTE-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 26.13 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.54, ALogP 4.57, HBA 8, HBD 2, PSA 91.21, QED 0.44
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIKey: HLIKIBRBOONGER-AVRDEDQJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.63, ALogP 4.72, HBA 5, HBD 1, PSA 88.91, QED 0.53
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: KGEUXPBUKRRSJO-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.51, ALogP 3.88, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)cc2N1
InChIKey: SLJLDJDZMLBTBX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 418.42, ALogP 4.13, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(c1cnc(N2CC[C@@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PDHLSHPRWHXZMR-GFCCVEGCSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(C(=O)N5CCOCC5)cn4)ncc3F)cc1O2
InChIKey: RVNKOFXVKPITPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 560.59, ALogP 3.24, HBA 9, HBD 1, PSA 126.85, QED 0.51
Compound (SMILES): CCn1c(N[C@H](C)CC(=O)N2Cc3cccc(C(=O)NC)c3C2)nc2c(Br)csc2c1=O
InChIKey: JCBFPCXUJRLQFJ-GFCCVEGCSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 518.44, ALogP 3.33, HBA 7, HBD 2, PSA 96.33, QED 0.52
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(Cl)cc2)n1
InChIKey: TYGOQBKXROZLNH-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.82, ALogP 3.09, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(NC2CCC(O)CC2)n1
InChIKey: CQFHCAGCNILQLR-FITNRVMRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as fluorogenic substrate incubated for 60 mins by MCE assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.6, ALogP 1.98, HBA 8, HBD 5, PSA 159.33, QED 0.33
Compound (SMILES): O=C(/N=c1\sccn1Cc1ccccc1)c1c[nH]c2ncncc12
InChIKey: AEXOILOXPOBDBK-FXBPSFAMSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 incubated for 40 mins in presence of ATP by Eurofins kinase profiler method
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.39, ALogP 2.61, HBA 5, HBD 1, PSA 75.93, QED 0.63
Compound (SMILES): Cc1cccc(C[n+]2cn(C[C@H](Cc3ccccc3)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)c1.[Br-]
InChIKey: ZQKYNXCVHHSUEF-JCOPYZAKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 274.55 nM (pChEMBL 6.559999942779541)
Descriptors: MW 611.61, ALogP 7.76, HBA 2, HBD 2, PSA 49.94, QED 0.14
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C2CC2)c(Nc2ccsc2C(=O)O)c(C2CC2)c1
InChIKey: ZLQCZMQOQSLQJV-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO demethylation (unknown origin) by cell-free dot blot assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 393.51, ALogP 5.95, HBA 4, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CC4CN(Cc5ccccc5)CC4C3)nc2cc1OCCCN1CCCCC1
InChIKey: MGVOLWKLDHMPIK-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 655.93, ALogP 5.77, HBA 9, HBD 0, PSA 60.44, QED 0.23
Compound (SMILES): CC(=O)Cc1ccc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)cc1
InChIKey: ACTLHAIYAGYXFE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.38, ALogP 5.66, HBA 3, HBD 1, PSA 59.31, QED 0.6
Compound (SMILES): C=CC(=O)N1CC(c2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cc2)C1
InChIKey: QIABKCPTXYNHDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 3309 nM (pChEMBL 5.480000019073486)
Descriptors: MW 544.62, ALogP 5.08, HBA 7, HBD 1, PSA 115.71, QED 0.29
Compound (SMILES): CCOC(=O)c1c(O)cc(O)c(Cc2c(O)cc(C)c(C(=O)OC)c2O)c1C
InChIKey: YXFPULKIOHESDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.39, ALogP 2.68, HBA 8, HBD 4, PSA 133.52, QED 0.57
Compound (SMILES): CO[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc(C)c1C#N)C1CC1
InChIKey: DDGNZGLBMAPNGD-GOSISDBHSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.43, ALogP 4, HBA 8, HBD 2, PSA 130.64, QED 0.55
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: KFPUFEIIPCWVCM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.3, ALogP 4.56, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): C[C@H](NC(=O)c1csc(-c2ccc(S(C)(=O)=O)cc2)n1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JNJCBWJLPVNKQZ-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 191.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): CCC(CC)NC(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIKey: FQNZVCPOAKULLD-KZULUSFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in PathHunter cells assessed as beta-arrestin recruitment incubated for 90 to 180 mins by microplate reader analysis
Measurement: EC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.36, ALogP 4.1, HBA 2, HBD 2, PSA 48.13, QED 0.79
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCCOc2ccccc2)n1
InChIKey: UQDNXLXMKNOHHJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 357.49, ALogP 5.54, HBA 4, HBD 1, PSA 51.58, QED 0.48
Compound (SMILES): C[C@@]12CCC(CCOS(=O)(=O)O)C[C@H]1CCc1ccccc12
InChIKey: PTSJSHWOVWLMKC-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC)nc2N1C(C)C
InChIKey: GEXFYIMVZPESLK-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.58, ALogP 3.09, HBA 8, HBD 1, PSA 77.07, QED 0.69
Compound (SMILES): CN(C)c1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: ITXDPLSRCWBNOS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.44, ALogP 2.44, HBA 5, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc3C2)cc1
InChIKey: PZOCXXORCLAGSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 435.48, ALogP 4.17, HBA 8, HBD 1, PSA 91.8, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(C(F)(F)F)ccn4)nn3)cs2)cc1
InChIKey: SNGXQDCDYGZWNS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 508.51, ALogP 3.14, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2CCN([C@@H]3CCN(Cc4ccc(Cl)cc4)C3=O)CC2)cc1
InChIKey: FBLCYBVEZMCTTM-JOCHJYFZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NR2B in Wistar rat cerebral cortex membrane incubated for 2 hrs
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.02, ALogP 3.69, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: UQOIGYNOLVKLRF-AQSWXANUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 731.05, ALogP 3.62, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): Cc1nc(O[C@H]2CC[C@@H](N3CCC3)CC2)c(C(=O)N[C@@H]2CCCN(c3nn(C4=CC(=O)OC4)c4ncnc(N)c34)C2)s1
InChIKey: QGSCREKGEGHGGI-GGPKGHCWSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of GST-tagged human SGK1 using fluorescein labelled ATP-competitive probe by homogeneous time-resolved fluorescence (HTRF) binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 593.71, ALogP 2.37, HBA 13, HBD 2, PSA 153.62, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1
InChIKey: LEFPAIRQKMENCA-VMPITWQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 3253 nM (pChEMBL 5.489999771118164)
Descriptors: MW 442.1, ALogP 4.92, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4COCC4C3)nc2OCC(F)(F)F)c1
InChIKey: MIVRTXFDXSQWMC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.47, ALogP 3.35, HBA 6, HBD 1, PSA 72.92, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)O)c1cccc2ccccc12
InChIKey: VVUGNHYCVVLSPN-INFVRCAFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 459.5, ALogP 3.05, HBA 4, HBD 4, PSA 124.6, QED 0.3
Compound (SMILES): COc1ccc(N(C(=S)NCCCn2cncc2C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIKey: BWYTYUKTMLUEFS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 517.7, ALogP 4.38, HBA 7, HBD 1, PSA 81.09, QED 0.41