lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccccc4)CC3)c12
InChIKey: BAPWDXJBRBPFJX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 333.4, ALogP 3.59, HBA 3, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2/C1=C/c1cnc[nH]1
InChIKey: YTZGEHMODHLSOC-PXNMLYILSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.34, ALogP 4.17, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCNCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: ZQFHOHAIVVOIJY-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 = 37.34 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.56, ALogP 3.37, HBA 8, HBD 4, PSA 108.27, QED 0.43
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIKey: OULUSFCZSMPMAV-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.42, ALogP 3.4, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): O=P1(O)Oc2c(-c3ccc(-c4ccccc4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccccc4)cc3)cc3ccccc23)O1
InChIKey: SKOZHEMVYVCNLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 652.69, ALogP 12.2, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(N)c3)ncc21
InChIKey: VMFXTVICSRAKDQ-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 323.4, ALogP 3.18, HBA 6, HBD 2, PSA 77.87, QED 0.73
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=S)Nc4ccccc4)cc3)no2)C1
InChIKey: IPIUICOMYRJZHR-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.66, ALogP 6.45, HBA 5, HBD 2, PSA 66.22, QED 0.27
Compound (SMILES): CNCCn1ccc(Nc2cc(Nc3cccc(-n4cnnc4)c3)nc3c(C#N)cnn23)n1
InChIKey: VGIHQXBOZJFCOV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.48, ALogP 2.08, HBA 12, HBD 3, PSA 138.6, QED 0.33
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3ccc(N4CC[C@@H](N)C4)c(-n4cnnc4)c3)nc12
InChIKey: VMXDSWZZYPOXNI-OAHLLOKOSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.5, ALogP 2.04, HBA 11, HBD 3, PSA 138.01, QED 0.41
Compound (SMILES): CCC#CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PAORUACUQRSQIU-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 404.47, ALogP 1.98, HBA 7, HBD 2, PSA 89.64, QED 0.5
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(C(F)(F)F)cc3)ncc21
InChIKey: UNGVUCXGJLTZQP-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 376.38, ALogP 4.61, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: LVKWTLLFNLCPBY-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.59, ALogP 5.96, HBA 4, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3c(Cl)ccnc32)ccc1F
InChIKey: VXTSMKPJYLJENY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 329.76, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2C1=Cc1cnc[nH]1
InChIKey: MKMPVIMEDFHYGO-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 255.23, ALogP 1.6, HBA 3, HBD 3, PSA 95.08, QED 0.71
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: NWSNUZDBAKBJJH-LLNIBVGPSA-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 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 782.87, ALogP 4.28, HBA 11, HBD 6, PSA 182.68, QED 0.06
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(N)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1
InChIKey: LDCADZCZJAHJTJ-DRRXZNNHSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 504.42, ALogP 2.72, HBA 11, HBD 3, PSA 128.54, QED 0.46
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MRSZKZLWHLKHPE-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.67, ALogP 6.54, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3nccs3)cc2/C1=C/c1cnc[nH]1
InChIKey: LHVFBYIAYSHGSP-SDQBBNPISA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.36, ALogP 2.61, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CNC(CO)(CO)CO)c(Br)c2)cccc1-c1ccccc1
InChIKey: SEVNKOMWFJGDQL-UHFFFAOYSA-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 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 500.39, ALogP 3.45, HBA 6, HBD 4, PSA 99.02, QED 0.27
Compound (SMILES): CC(C)=Cn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: ALNGDMVYZUDQSD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.31, ALogP 3.75, HBA 5, HBD 1, PSA 92.05, QED 0.8
Compound (SMILES): CC(c1noc(-c2ccc(-c3ccc(C#N)s3)cc2)n1)c1cccc2ccccc12
InChIKey: DWOGIADRRWQXKL-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 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 6.64, HBA 5, HBD 0, PSA 62.71, QED 0.33
Compound (SMILES): C/C=C/C=C/C(=O)NCC(C)C
InChIKey: DHXYPSWRPDLKGG-YTXTXJHMSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 PqsR expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
Measurement: Kd = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 167.25, ALogP 1.89, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)c1cn(CC(=O)N2CCC(N3CCN(C)CC3)CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIKey: FOKUHFCBDMFBDI-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 569.63, ALogP 3.82, HBA 6, HBD 1, PSA 77.89, QED 0.51
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: MIKRIGQVWBXZCR-ZOYLIWTNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 630.22, ALogP 6.09, HBA 8, HBD 2, PSA 114.16, QED 0.15
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-n5cccc5)c4)CC3)c12
InChIKey: MTYXTLGOFIVLMP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.47, ALogP 4.38, HBA 4, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)Nc3ccccc3)cc1C2=O
InChIKey: XVAKSPQYIKKEBM-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 338.34, ALogP 3.07, HBA 6, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NYNLBQOPCMVARX-FGVWYHQHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.93, ALogP 3.61, HBA 5, HBD 1, PSA 92.83, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCF)n(C)c1=O
InChIKey: LZVXUOOUOUQGPQ-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 384.42, ALogP 1.54, HBA 7, HBD 2, PSA 89.64, QED 0.53
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3c(c2)C(=Cc2cnc[nH]2)C(=O)N3)cc1
InChIKey: NRVBXQRTVZHLQG-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.36, ALogP 3.03, HBA 4, HBD 3, PSA 110.67, QED 0.63
Compound (SMILES): COc1cccc(-n2c(=O)cc(N)c3cnc(Nc4cc5c(cc4OC)CCN(C)C5)nc32)c1
InChIKey: GDMRMSMCQOMOIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 458.52, ALogP 3.11, HBA 9, HBD 2, PSA 107.53, QED 0.47
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1)c1nnn(-c2ccc(F)cc2)c1C
InChIKey: VSSQIYLVNASNTJ-CIAFOILYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 368.44, ALogP 3.43, HBA 5, HBD 2, PSA 67.13, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ccc(CO[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1
InChIKey: RTWHTQBSTHLUGP-XNTOXWQXSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 35510 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.86, ALogP 1.24, HBA 7, HBD 4, PSA 123.17, QED 0.57
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)cc1
InChIKey: MOQFWBPWTOVQDM-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.49, ALogP 4.3, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(O)c3)ncc21
InChIKey: MBUHEEFEPXKIBO-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 72.08, QED 0.78
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1NC(=O)c1cc2c(s1)C(=O)c1c(C)noc1C2=O
InChIKey: MFKPFARJXQOWAY-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 = 367.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 494.57, ALogP 3.61, HBA 9, HBD 1, PSA 104.98, QED 0.45
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3N)ncc21
InChIKey: NFBGZKHUNSUQBH-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 323.4, ALogP 3.18, HBA 6, HBD 2, PSA 77.87, QED 0.73
Compound (SMILES): C=CC(=O)N1CC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIKey: PURFNXYSZMLLDZ-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein labeled polyGAT peptide substrate incubated for 30 mins in presence of ATP by time-resolved fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 0, PSA 77.55, QED 0.67
Compound (SMILES): Nc1csc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)n1
InChIKey: PHRCCAYLOPTYOY-OWKNBALPSA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.38, ALogP 2.2, HBA 11, HBD 4, PSA 139.54, QED 0.38
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(-c4c(F)cccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: UYGJSNSFJNRXAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 15.86 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.48, ALogP 4.26, HBA 8, HBD 2, PSA 98.3, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3ccc(Br)cc32)ccc1F
InChIKey: RKEGHFXOJUHWGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 373.23, ALogP 4.72, HBA 2, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4csc(O)n4)nn3)[C@H]2O)[C@@H]1O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: NKBMTIXOPWPJEO-CHAWKLFJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 865.85, ALogP 0.04, HBA 21, HBD 10, PSA 308.76, QED 0.09
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)c4ccc(Cl)s4)cc3)no2)C1
InChIKey: OJYXDTXEZHGWTH-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 525.05, ALogP 6.61, HBA 6, HBD 1, PSA 71.26, QED 0.29
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)OCC3CCN(Cc4ccccc4)CC3)CCc3ccccc32)s1
InChIKey: JUIQZJMQCJTPAL-VBIMAARKSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 777.99, ALogP 5.52, HBA 10, HBD 6, PSA 156.02, QED 0.05
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(O[C@H]3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: OVYIYNNLJLEXCW-SFHVURJKSA-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 = 31.51 nM (pChEMBL 7.5)
Descriptors: MW 437.55, ALogP 3.34, HBA 8, HBD 3, PSA 105.47, QED 0.5
Compound (SMILES): CC(C)(O)Cn1nccc1-c1ccc2cc1N[C@H](CO)c1ccccc1OCCCCc1cc(ccc1C#N)N2
InChIKey: DJIHUSVALIACHS-GDLZYMKVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.66, ALogP 5.8, HBA 8, HBD 4, PSA 115.36, QED 0.26
Compound (SMILES): O=P1(O)Oc2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)O1
InChIKey: IHLZSTKPUGDSET-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 600.61, ALogP 11.17, HBA 3, HBD 1, PSA 55.76, QED 0.2
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2)n(C)c1=O
InChIKey: QONLDTIRHJGVNK-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 428.5, ALogP 2.62, HBA 7, HBD 2, PSA 89.64, QED 0.44
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCN(C)C
InChIKey: VUAHCUFUFKCQQS-UHFFFAOYSA-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 = 358.15 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.54, ALogP 4.54, HBA 5, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CCCF)CC4)nn3)CC2)cc1Cl
InChIKey: YYCKASLZCSRQAS-MEMLXQNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 99.54 nM (pChEMBL 7)
Descriptors: MW 500.02, ALogP 5.09, HBA 6, HBD 1, PSA 91.14, QED 0.54
Compound (SMILES): Cc1ccc(-c2noc(C(c3ccccc3)c3ccccc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: FFVNWCHAYVXKAV-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.58, ALogP 6.6, HBA 6, HBD 2, PSA 88.25, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Cn2nnc3c(C(=O)OC)cccc32)ccc1F
InChIKey: ZJHASKJKRUOFBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 354.34, ALogP 2.53, HBA 6, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(CCO)c3)nc12
InChIKey: DRQKEJNYMBOJHJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.38, ALogP 2.45, HBA 7, HBD 3, PSA 98.27, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(N3CCC[C@@H]3CO)nc3c(C(C)C)cnn23)cc1
InChIKey: VRFZKJZXBCWGJM-GOSISDBHSA-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 = 25.47 nM (pChEMBL 7.590000152587891)
Descriptors: MW 423.52, ALogP 2.78, HBA 8, HBD 3, PSA 107.68, QED 0.54
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3ccc4c(c3)[nH]c3ccc(Cl)cc34)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: JHYQLORQXMLMJH-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 543.05, ALogP 7.86, HBA 6, HBD 3, PSA 104.04, QED 0.19
Compound (SMILES): CC(=O)c1ccc2c(c1)/C(=C/c1ccccn1)C(=O)N2
InChIKey: PWGDFVFXFGBSEU-ZROIWOOFSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.28, ALogP 2.78, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc([N+](=O)[O-])c3)ncc21
InChIKey: RKBNYLWQMITUFD-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.38, ALogP 3.5, HBA 7, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: MIQCVLJKJIPCSE-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 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(OC(C)(C)C)cc4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: GYSUITYDJFIGIZ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 553.67, ALogP 7.03, HBA 6, HBD 1, PSA 73.45, QED 0.24
Compound (SMILES): CCc1cccc(C)c1N(C(=O)c1ccoc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QKQAENMGAKXCBK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.57, ALogP 5.5, HBA 3, HBD 0, PSA 36.69, QED 0.51
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)CO
InChIKey: YLPWCESFZNCOJS-UHFFFAOYSA-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 = 27.12 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.49, ALogP 3.33, HBA 6, HBD 3, PSA 88.02, QED 0.36
Compound (SMILES): CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O
InChIKey: IKFAUGXNBOBQDM-XFMPMKITSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.49, ALogP 3.46, HBA 4, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CCC(=O)N(c1c(C)cccc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: HDGSFLCLZRBQPO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 368.5, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3C4O)c2[nH]1
InChIKey: XRILCFTWUCUKJR-WGKJRFPRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to recombinant human wild type STING expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by Surface plasmon resonance analysis
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): N#Cc1cn(Cc2ccccc2Cl)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: VDPSEPNZWJJAQN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.79, ALogP 4.57, HBA 5, HBD 1, PSA 92.05, QED 0.56
Compound (SMILES): COc1ccc([C@H](C)NC(=O)c2cn(CC(=O)NCCc3ccc(Cl)cc3)c3cc(C)ccc3c2=O)cc1
InChIKey: OUPHBYITVWSSCX-FQEVSTJZSA-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 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 532.04, ALogP 4.82, HBA 5, HBD 2, PSA 89.43, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)cc2)CC1
InChIKey: PUMRDOUJIPEGMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 658.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 584.61, ALogP 7.85, HBA 6, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): CC(=O)Nc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: TWBJKVMWEQKJFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 655.65, ALogP 6.58, HBA 10, HBD 2, PSA 146.17, QED 0.19
Compound (SMILES): Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4)c23)c1
InChIKey: ORMCDBUIAXGQNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 571.66, ALogP 6.99, HBA 7, HBD 3, PSA 115.3, QED 0.14
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1cccc(OCc2ccncc2)c1
InChIKey: CSQOBPGDJXGCCT-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 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): O=C(CCl)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: JBKNAGMDCQZDMX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 15.13 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.18, ALogP 2.71, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: UWCSWAARTUOSQM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 422.96, ALogP 5.6, HBA 3, HBD 0, PSA 36.69, QED 0.52
Compound (SMILES): O=C(c1cccc(-c2ccc3ncnc(N4CCc5cc(F)ccc54)c3n2)c1)N1CCNCC1
InChIKey: LRFZYWGMOLOLPZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 454.51, ALogP 3.57, HBA 6, HBD 1, PSA 74.25, QED 0.51
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: NVJOWYOYDNZWFT-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.42, ALogP 6.12, HBA 4, HBD 1, PSA 48.47, QED 0.37
Compound (SMILES): CCCC(=O)N(c1ccccc1C)C1CCN(CCc2ccccc2)CC1
InChIKey: PTMKLKGUXLSYNU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 364.53, ALogP 4.84, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(-c4ccccc4)c3n1)CN(C)CC2
InChIKey: CFUHHQMSLCUEGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 428.5, ALogP 3.1, HBA 8, HBD 2, PSA 98.3, QED 0.52
Compound (SMILES): CCNC(=S)NS(=O)(=O)c1ccc(NC(=O)CSc2cc3ccccc3c(=O)n2CC)cc1
InChIKey: DRYCDUQDQCYDLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by discoverX kinome scan assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 504.66, ALogP 2.92, HBA 7, HBD 3, PSA 109.3, QED 0.32
Compound (SMILES): CCc1cccc(C)c1N(C(=O)c1cccs1)C1CCN(CCc2ccccc2)CC1
InChIKey: LIUDJPGGXHTSJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 432.63, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(OCc4ccccc4)cc3)ncc21
InChIKey: RGSWQNSWSOKBAS-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 414.51, ALogP 5.17, HBA 6, HBD 1, PSA 61.08, QED 0.47
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3ccnc(-n4cnnc4)c3)nc12
InChIKey: ZJVFPYPVBVBLGY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.37, ALogP 1.89, HBA 10, HBD 2, PSA 121.64, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)n1
InChIKey: HQYKAZCMQPUOMW-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 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.55, ALogP 4.51, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c2c1C
InChIKey: FWSCHTFTQUFXQK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.32, ALogP 4.66, HBA 3, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(C(C)(C)C#N)cc3)ncc21
InChIKey: PHMTVBFXMGZOJT-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 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.48, ALogP 4.39, HBA 6, HBD 1, PSA 75.64, QED 0.73
Compound (SMILES): C=CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: WFDKGZGKGNZBAD-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.44, ALogP 1.76, HBA 7, HBD 2, PSA 89.64, QED 0.5
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(Cl)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: BHBUGKAVFWXTSK-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 417.94, ALogP 3.92, HBA 5, HBD 1, PSA 65.9, QED 0.77
Compound (SMILES): CCN(CC)c1ccnc(CNCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIKey: YKGXBPHFSPKKRR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 515.71, ALogP 6.3, HBA 5, HBD 1, PSA 45.98, QED 0.16
Compound (SMILES): Cc1cnc2[nH]c(=O)n(CC(=O)NC[C@H](NC(=O)c3c(Cl)ccc(C)c3F)C(=O)O)c2c1
InChIKey: COQHTFSEPORSMW-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.85, ALogP 1.13, HBA 6, HBD 4, PSA 146.18, QED 0.41
Compound (SMILES): C[C@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-QGZVFWFLSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35
Compound (SMILES): CCc1cccc(C)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: KZJCDIGLRGBNJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 416.57, ALogP 5.5, HBA 3, HBD 0, PSA 36.69, QED 0.51
Compound (SMILES): COc1cc2ncnc(N3CCN(C(C)=O)CC3)c2cc1OC
InChIKey: CRDYXQNYYHTUGW-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 and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.36, ALogP 1.32, HBA 6, HBD 0, PSA 67.79, QED 0.85
Compound (SMILES): N#Cc1cnn2c(NCC3CCOCC3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: KABVREWOOTXKOJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.46, ALogP 2.76, HBA 10, HBD 2, PSA 117.98, QED 0.49
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc1C2=O
InChIKey: HFTUXORPKWGJBO-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 423.45, ALogP 2.91, HBA 8, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): N#Cc1cnn2c(NC3CC(F)(F)C3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: GZLWQRJVZWDFAZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.39, ALogP 3.13, HBA 9, HBD 2, PSA 108.75, QED 0.52
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ncco3)cc2/C1=C/c1cnc[nH]1
InChIKey: MKPVSBXNUZHNAN-SDQBBNPISA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.3, ALogP 2.14, HBA 5, HBD 3, PSA 112.91, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Cn2nnc3c(C(=O)NCC(F)F)cccc32)ccc1F
InChIKey: QIPJHJWIOASAOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 403.36, ALogP 2.74, HBA 5, HBD 2, PSA 88.91, QED 0.59
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(Cc2ccncc2)CC1
InChIKey: HDEVQKQFIHWWFE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.61, ALogP 3.7, HBA 5, HBD 1, PSA 53.4, QED 0.54
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-c4ncns4)c3)nc12
InChIKey: OQNLDXQQHODAHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.43, ALogP 3.44, HBA 9, HBD 2, PSA 103.82, QED 0.55
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: BDNVJOGXLGPBFH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 435.53, ALogP 5.06, HBA 5, HBD 1, PSA 71.01, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4cccc(CO)c4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: DITJPODOVRIMCD-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP 5.34, HBA 6, HBD 2, PSA 84.45, QED 0.31
Compound (SMILES): Cc1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc(OC(C)(C)C(=O)O)c1C
InChIKey: ZWSPUXLXTAVDLQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.5, ALogP 4.89, HBA 4, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CCC(C(=O)O[C@@H]2CN3CCC2CC3)(c2ccccc2)CC1
InChIKey: CXLIQVUREFRFQX-IOLBBIBUSA-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 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 756.9, ALogP 5.45, HBA 9, HBD 4, PSA 144.43, QED 0.12