lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: XROHWYCHEUBBDR-MHZLTWQESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 592.1, ALogP 5.26, HBA 5, HBD 5, PSA 146.55, QED 0.06
Compound (SMILES): CN(CCN)Cc1ccccc1OC1CCCCC1.Cl.Cl
InChIKey: ZSGNRHRHBZNCCW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 262.4, ALogP 2.79, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccccc4C(F)(F)F)c3c2)COc2ccccc21
InChIKey: BKJLGIRHJBFCGQ-NRFANRHFSA-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 = 2982 nM (pChEMBL 5.53000020980835)
Descriptors: MW 479.46, ALogP 5.01, HBA 3, HBD 2, PSA 74.43, QED 0.43
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)Cc1ccccc1C(C)C
InChIKey: YMSWKSXNNAAATR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.82, ALogP 4.65, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(F)c2)n(C)c1=O
InChIKey: DVZAQTQUNYPLNN-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 446.49, ALogP 2.76, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): Brc1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: ZMFBLJJBZOWLHV-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 428.36, ALogP 4.77, HBA 5, HBD 3, PSA 65.63, QED 0.44
Compound (SMILES): CC(C)(C)[Si](CCOc1ccc(/C=C(\C#N)C(=O)O)cc1)(c1ccccc1)c1ccccc1
InChIKey: VCAAVLGDRPJBIW-BSYVCWPDSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat RBE4 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 455.63
Compound (SMILES): Cc1ccc2c(c1)c[n+](CCO)c1ccc(F)cc21.[Br-]
InChIKey: QSSUUEBLALIQBZ-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 256.3, ALogP 2.72, HBA 1, HBD 1, PSA 24.11, QED 0.55
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)OC)cc1
InChIKey: FEMDNTTVPDBISI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.47, ALogP 4.34, HBA 6, HBD 1, PSA 83.03, QED 0.5
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cnccc34)nn2)nc(N)n1
InChIKey: WOTZJGWSMXRKCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 1908.3 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): COCc1cc(OC)c(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)NCC2(C)CCC2)cc1O[C@H]1CC[C@@](C)(C(=O)O)CC1
InChIKey: JVKAXLGUJXSOMB-MDXVGFFTSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 570.73, ALogP 4.7, HBA 6, HBD 3, PSA 123.19, QED 0.35
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1F
InChIKey: NVSWUGVIVUSGFU-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 458.51, ALogP 5.09, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ROSPXSVYPPWPER-FQEVSTJZSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.95, ALogP 3.17, HBA 3, HBD 5, PSA 109.87, QED 0.14
Compound (SMILES): Cc1ccc(C(SCCNCc2cc(N(C)C)ccn2)(c2ccccc2)c2ccccc2)cc1
InChIKey: AZGORWOTBRPUMQ-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 = 9910 nM (pChEMBL 5)
Descriptors: MW 467.68, ALogP 6.27, HBA 4, HBD 1, PSA 28.16, QED 0.22
Compound (SMILES): Nc1cccc(-c2c(Br)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: ZRRDEVCMPKUGEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.42, ALogP 6.57, HBA 8, HBD 2, PSA 125.27, QED 0.2
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C=CC(C)=C[C@@H]21
InChIKey: IOPBUZIEKOONKG-HUUCEWRRSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of TRPV6 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 284.4, ALogP 4.73, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCc3cccc(F)c3)cc1C2=O
InChIKey: HJGOOVHFFIRTGS-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 384.39, ALogP 2.93, HBA 6, HBD 1, PSA 89.27, QED 0.58
Compound (SMILES): C=CC(=O)N(Cc1ccccc1OCC(N)=O)c1ccc(Cl)cc1
InChIKey: LOPBNUIGSNDLOF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human recombinant N-terminal his tagged Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) cells using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 344.8, ALogP 2.92, HBA 3, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCN1CCN(Cc2ccccc2)CC1
InChIKey: OYLJXBCUAUFOAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.54, ALogP 3.14, HBA 4, HBD 1, PSA 40.51, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(C#N)cc5)c4c3)cc2)CC1
InChIKey: DSEZSAMWVCSQSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 134.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.48, ALogP 3.92, HBA 5, HBD 1, PSA 71.84, QED 0.57
Compound (SMILES): Cc1ccc(NCCN)cc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: LPJHIPJXBAUHPO-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.51, ALogP 4.71, HBA 3, HBD 2, PSA 41.29, QED 0.65
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccccc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: WREPOKHXPHVMBY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 742.34, ALogP 8.02, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CCOC3=O)c2)C2(C)CN(C)C2)cc1
InChIKey: AWBZLQCOPIHNMK-QHCPKHFHSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.5, ALogP 3.35, HBA 5, HBD 1, PSA 65.9, QED 0.84
Compound (SMILES): CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12.Cl
InChIKey: DAHNSLHAROATGX-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to YTHDC1 (unknown origin) assessed as equilibrium dissociation constant by ITC analysis
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 308.17, ALogP 3.29, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@@H](CO)c4cccc(Cl)c4)c3)n2)ccn1
InChIKey: GXFXDLWUHXTPMX-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 128.13 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.41, ALogP 5.42, HBA 7, HBD 3, PSA 100.03, QED 0.31
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FBKBGHFTDSIGLZ-GQBCILJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 248.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 446.55, ALogP 3.04, HBA 5, HBD 2, PSA 74.94, QED 0.69
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCOCC2)c(C)c1
InChIKey: OFWQGRBXWVWGSR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.44, ALogP 3.15, HBA 7, HBD 1, PSA 70.31, QED 0.77
Compound (SMILES): OCCn1c(Sc2ccc(Br)cc2)nc2ccccc21
InChIKey: CGGXUOJOYLXZTN-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.25, ALogP 3.94, HBA 4, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): COc1c(Cl)cccc1CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: KRDVNSPVUINXKD-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.99, ALogP 4.54, HBA 6, HBD 1, PSA 94.9, QED 0.25
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: MJZNRHTYZRSATJ-GRZALLJUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 584.58, ALogP 2.69, HBA 6, HBD 3, PSA 133.91, QED 0.27
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCCCC1
InChIKey: YQYXLUSMAMDIBN-XDZXDJIYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.66, ALogP 1.91, HBA 5, HBD 4, PSA 141.83, QED 0.39
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: HDZVJZMPRYSUIS-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.42, ALogP 5.17, HBA 4, HBD 2, PSA 92.23, QED 0.19
Compound (SMILES): CC1CCN(CC(=O)NCC2(Cc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: UQRIQPZOFLATGW-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 483.7, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)CCN
InChIKey: CHFXESBIWPGJAJ-ZKGSSEMHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 537.66, ALogP 0.71, HBA 6, HBD 5, PSA 167.85, QED 0.28
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(N3CCCC3)c2)C1
InChIKey: YXIVILQWQXOYSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 420.48, ALogP 4.37, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): Cc1cc(-c2nccn2Cc2cccnn2)cn(C)c1=O
InChIKey: KSSJAKQSZDYKAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.32, ALogP 1.4, HBA 6, HBD 0, PSA 65.6, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: WDAQWDWEIISOAR-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.51, ALogP 2.75, HBA 7, HBD 2, PSA 87.97, QED 0.63
Compound (SMILES): Cc1ccnc(N2CCCCC2)c1C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: TWOVGSWVLYHLAK-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.47, ALogP 2.28, HBA 5, HBD 2, PSA 105.39, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(O)cc3s2)cc1OC
InChIKey: JKBKXEPBYNDCIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 344.39, ALogP 2.95, HBA 6, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(C)=C(Cl)C2
InChIKey: HZKGRCIKQBHSNA-NFAWXSAZSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of EIF4A1 (unknown origin) assessed as ATP hydrolysis incubated for 1 hr in presence of ATP by malachite green assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 333.7, ALogP 4.78, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(OC5CCCC5)cc34)nn2)nc(N)n1
InChIKey: CYSWVEIFRAGYBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.57, ALogP 5.02, HBA 8, HBD 2, PSA 131.32, QED 0.34
Compound (SMILES): COc1cccc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)c1
InChIKey: OMUJKTRTLSRKRV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.39, ALogP 3.78, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): Cc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)c1
InChIKey: PZPFCMAJCOTLEM-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 517.63, ALogP 2.23, HBA 6, HBD 3, PSA 130.55, QED 0.4
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2cccc(OCC3CC3)c2)N(C(=O)SCc2ccccc2)C(=O)N1
InChIKey: SQZDWKADHXMHNZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 548.71, ALogP 6.99, HBA 6, HBD 1, PSA 84.94, QED 0.34
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2cccc(CN3CCCC3c3ccccc3C3CC3)c2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: GKVYXEWRMQLNQC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 826.98, ALogP 9.1, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): Cc1nc(N)c2ncc(-c3cc(C(C)(O)CC(F)(F)F)ccc3C)n2n1
InChIKey: KALUQCLETYYPEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P13Kdelta (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.36, ALogP 3.15, HBA 6, HBD 2, PSA 89.33, QED 0.74
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOJWKJVHBTUFST-OIMZOVSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1294.57
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: LDHDBWVVGLOOFK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 726.77, ALogP 4.92, HBA 11, HBD 1, PSA 150.12, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccccc2O)cc1
InChIKey: GGVMVEJHLVDQKW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 incubated for 5 mins
Measurement: IC50 = 18760 nM (pChEMBL 4.730000019073486)
Descriptors: MW 470.35, ALogP 4.32, HBA 5, HBD 2, PSA 98.21, QED 0.46
Compound (SMILES): COc1cc2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1OC
InChIKey: QDLXIIMACLSCFH-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 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 440.55, ALogP 4.56, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: NVEDVUCNLSTDTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cc(Cl)cc(C(=O)O)c1
InChIKey: USPOALCUECMEAH-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.18, ALogP 2.92, HBA 6, HBD 2, PSA 92.93, QED 0.7
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(Cl)cc1Cl
InChIKey: CADQOEPONWQIRY-ULIFNZDWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 524.41, ALogP 7.29, HBA 8, HBD 0, PSA 91.08, QED 0.25
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
InChIKey: DBYHZHNPCNSIBJ-JKHIJQBDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 533.64, ALogP 5.67, HBA 8, HBD 0, PSA 90.96, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: WIYIBFNXLOOCCH-DOTOQJQBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.47, ALogP 3.53, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)C=C[C@]3(O)[C@@H]1C5
InChIKey: VFNHLTBRAFJQER-DXEWXGHRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at TLR4 in mouse BV-2 cells assessed as inhibition of LPS-induced NO overproduction incubated for 24 hrs by 2,3-diaminonaphthalene reagent based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 0.52, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): CN(c1ccc(Cl)c(Cl)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: BFVNIEWYTNIXFX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.63, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: YELKSFVFPJMMQS-WNODGANGSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1925.18
Compound (SMILES): CC(C)(Sc1nccc(Nc2ccc(C3CC3)c3ccccc23)n1)C(=O)O
InChIKey: IWTNGCHIZGTYQV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assessed as uric acid absorption by measuring intracellular liquid radiation value by liquid scintillation counting analysis
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.49, ALogP 5.21, HBA 5, HBD 2, PSA 75.11, QED 0.45
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](C(=O)N[C@@H](C)c2ccccc2)c2cccnc2)cc1
InChIKey: UTZPXHNDSVJPEL-LUDSVSJUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 592.7, ALogP 7.32, HBA 5, HBD 1, PSA 95.32, QED 0.14
Compound (SMILES): CC(C)(O)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: IGLNDKPAOCLCMC-FCHUYYIVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.99, ALogP 3.79, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1onc(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ATEQBDBQCUHGAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.51, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCC2)c1
InChIKey: NPYZAMFCYCCFKS-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.44, ALogP 2.99, HBA 5, HBD 2, PSA 105.39, QED 0.78
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: UPJVTLWTTOQLJE-QINSGFPZSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.38, ALogP 1.74, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccncc1)NC2(C)C
InChIKey: NNXCDAVWZBPVSU-KFWWJZLASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: USNBTXLPADLVFT-NBHGYFDZSA-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 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 662.22, ALogP 4.56, HBA 10, HBD 2, PSA 132.62, QED 0.15
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)n3ncnc23)cc1
InChIKey: WYTMGQQMENRSRX-NHCUHLMSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 508.53, ALogP 4.35, HBA 8, HBD 0, PSA 94.74, QED 0.31
Compound (SMILES): O=P1(O)Oc2c(-c3ccc(O)cc3)cc3ccccc3c2-c2c(c(-c3ccc(O)cc3)cc3ccccc23)O1
InChIKey: CEKIZFBSHSYXTL-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.49, ALogP 8.28, HBA 5, HBD 3, PSA 96.22, QED 0.19
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1ccn[nH]1)C(=O)N2
InChIKey: LYKBFQVYBXBZPQ-WDZFZDKYSA-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)NC(=O)[C@@]2(c1cn[nH]c1)c1cc(-c2ccc(C(=O)O)cc2C(=O)O)ccc1O
InChIKey: QNQTUANCNUSMBX-AREMUKBSSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to C-terminally avi-tagged human IL-1 beta assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.45, ALogP 3.77, HBA 5, HBD 5, PSA 152.61, QED 0.3
Compound (SMILES): CCOc1cc(C#Cc2cccc(F)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: RZSFFZMIBYKBKY-VEQVWLJISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 865.01, ALogP 6.9, HBA 7, HBD 4, PSA 144.09, QED 0.14
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1[N+](=O)[O-]
InChIKey: FAPVCBQTIGZJPC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.49, ALogP 2.37, HBA 7, HBD 0, PSA 116.05, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)C1CCC(c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)S1
InChIKey: OHDIGFSZOUNDHL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.51, ALogP 3.59, HBA 8, HBD 2, PSA 128.97, QED 0.33
Compound (SMILES): COC(=O)c1c(C)cc(OC)c(=O)c(O)c1OC
InChIKey: MWUMIBJZOADWOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H polymerase activity
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 254.24, ALogP 0.86, HBA 6, HBD 1, PSA 82.06, QED 0.81
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: SNHVOZMLLNYQLP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 513.67, ALogP 6.53, HBA 6, HBD 4, PSA 109.14, QED 0.13
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#CC4(O)CCCCC4)c3c2)c1
InChIKey: RTFHHNGSGHTPMU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.53, ALogP 4.66, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CCOc1ccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)cc1
InChIKey: HDEUDKRACRLOQD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 14550 nM (pChEMBL 4.840000152587891)
Descriptors: MW 453.49, ALogP 6.5, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(Br)cc1
InChIKey: KEUZGQNTDMYNJZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 334.18, ALogP 2.25, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): Cn1cnc(Nc2cc(Nc3cccc(-n4cnnc4)c3)nc3c(C#N)cnn23)c1
InChIKey: ZJWCMWNUOBCDMM-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 397.41, ALogP 2.4, HBA 11, HBD 2, PSA 126.57, QED 0.46
Compound (SMILES): CCOC(=O)NCC(C)c1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: LDPWBYNELFVJPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 378.47, ALogP 4.72, HBA 4, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-c2cc(C(F)(F)F)c[nH]c2=O)c1)C1CCC1
InChIKey: RZWDFGBPPKSYAC-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.39, ALogP 4.12, HBA 4, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncc(F)cn2)n1
InChIKey: NUBOETOGLVFGCA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 538.59, ALogP 3.25, HBA 11, HBD 1, PSA 109.89, QED 0.31
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)cnc2NC(=O)c2ccc(OC(F)F)cc2)cc1
InChIKey: FFGDWECNJJHANN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) in HEK293 cells
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.43, ALogP 5.4, HBA 5, HBD 1, PSA 65.38, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3ncn(-c4cc(OC)c(OC)c(OC)c4)c3n2)cc1O
InChIKey: RZSRTKNVJRRUME-UHFFFAOYSA-N
Target: Katanin p60 ATPase-containing subunit A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75449
Assay: Binding affinity to C-terminal human Katanin p60 (111 to 491 residues) expressed in Escherichia coli Rosetta (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.43, ALogP 3.83, HBA 8, HBD 1, PSA 87.86, QED 0.52
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(SC(F)(F)F)cc3)o2)c(F)c1
InChIKey: WWJRZATUTTWCDT-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.42, ALogP 4.33, HBA 7, HBD 2, PSA 89.28, QED 0.4
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(C3=CCOCC3)c2)[C@H]1c1ccccc1
InChIKey: LHSIYKJUEBGEBO-FWEHEUNISA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Binding affinity to human FABP7 assessed as inhibition constant
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 454.52, ALogP 5.29, HBA 4, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): Cc1cc(CC2(C(=O)N[C@H]3CCNC[C@@H]3F)CC2)ccc1F
InChIKey: BPNXJNYMFNXLOS-GJZGRUSLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 308.37, ALogP 2.27, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): COC(=O)c1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1.Cl
InChIKey: AEMILUGHQSTRHG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.42, ALogP 0.76, HBA 8, HBD 2, PSA 125.02, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: NHQZJFCCMPOZRK-CMDAFTHHSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1845.07
Compound (SMILES): COc1cc(-c2ccc(O[C@@H](C)C(F)(F)F)nc2)ccc1N(CCOC(F)F)C(=O)[C@@H]1C[C@H]1c1ccncn1
InChIKey: OERQLRUAWPTFPF-KFKAGJAMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 552.5, ALogP 5.25, HBA 7, HBD 0, PSA 86.67, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccn[nH]1)C(=O)N2
InChIKey: GDCILYSOGRPCSS-YHYXMXQVSA-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 271.28, ALogP 1.92, HBA 4, HBD 2, PSA 76.24, QED 0.84
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncc3)C1)C2
InChIKey: QPXQNADXYYSMMV-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 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 322.41, ALogP 2.46, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): COc1cccc(N2CC(c3nc4ccccc4n3C)CC2=O)c1C
InChIKey: GNWIJVZNQSPVIV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 2269.3 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.41, ALogP 3.41, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)cc1
InChIKey: MJMXHOMSRGAWAM-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 = 101.41 nM (pChEMBL 6.989999771118164)
Descriptors: MW 437.55, ALogP 3.29, HBA 8, HBD 2, PSA 96.68, QED 0.59
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)N[C@@H](C)c3ccccc3)cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: DJUAWXGWNNVQTF-QFIPXVFZSA-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 543.07, ALogP 4.8, HBA 5, HBD 1, PSA 74.65, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: CBHGRCPKRJGSNN-DLLPINGYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 57.24 nM (pChEMBL 7.239999771118164)
Descriptors: MW 609.69, ALogP 6.78, HBA 8, HBD 2, PSA 113.75, QED 0.19
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cccc(OCc2cccnc2)c1
InChIKey: BHOYBPFQBYQELG-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 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 354.41, ALogP 3.18, HBA 4, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
InChIKey: BXMCIYKHTDLJNI-IKGGRYGDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 409.91, ALogP 1.47, HBA 4, HBD 3, PSA 98.74, QED 0.69