lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H](c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1)C1CC1
InChIKey: RIXIHDQYZXUDMX-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of N-terminal FLAG-tagged full-length recombinant human MASTL expressed in baculovirus infected insect cells using AQT0693 as substrate incubated for 120 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 401.48, ALogP 2.82, HBA 9, HBD 3, PSA 119.46, QED 0.45
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)NC(=N)N)c(N)nc1N(C)CCO
InChIKey: CBSDEMBTTVVKDL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 343.39, ALogP 0.09, HBA 7, HBD 5, PSA 154.24, QED 0.38
Compound (SMILES): COc1cccc(C(=O)NC[C@@]2(c3ccnn3C)NC(=O)NC2=O)c1-c1ccc(C(F)(F)F)cc1
InChIKey: NMJLXLTWJKUDRK-QFIPXVFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.44, ALogP 2.58, HBA 6, HBD 3, PSA 114.35, QED 0.46
Compound (SMILES): Cc1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1
InChIKey: FHXCONPEHXKZRI-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 316.41, ALogP 1.28, HBA 6, HBD 2, PSA 98.72, QED 0.68
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Br)cccc1-c1ccccc1
InChIKey: DOVVDWNVXDWORW-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 by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 750.7, ALogP 5.54, HBA 8, HBD 2, PSA 127.52, QED 0.2
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: AYFFWGHTVVFMSI-YHBQERECSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4937 nM (pChEMBL 5.309999942779541)
Descriptors: MW 551.66, ALogP 4.66, HBA 7, HBD 4, PSA 112.82, QED 0.32
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3cccc(Br)c3)c2)n1
InChIKey: KRBOYIZUOYEUGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.81, ALogP 5.03, HBA 7, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cncnc1)NC(=O)C2=C(C)C
InChIKey: NACJPVGZVWUUSI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.49, ALogP 3.7, HBA 6, HBD 2, PSA 110.28, QED 0.59
Compound (SMILES): CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccccc1
InChIKey: KJDSZALOAPOBHT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.43, ALogP 3.29, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
InChIKey: JZPSEMSTEACWBZ-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.56, ALogP 4.52, HBA 6, HBD 4, PSA 109.14, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1cccc(F)c1
InChIKey: QHSFXRHMJCDQMU-KEKPXRHTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 579.64, ALogP 4.26, HBA 5, HBD 3, PSA 113.6, QED 0.25
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](F)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: RWKNVPHUMFWOME-CVEARBPZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 340.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 444.79, ALogP 4.26, HBA 4, HBD 0, PSA 60.23, QED 0.66
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: KTYQNSBRAZLAEB-ONEGZZNKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.5, ALogP 4.11, HBA 4, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4occc4c3)nn2)cc1F
InChIKey: TVRZJNFQMUVIDJ-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 13.54 nM (pChEMBL 7.869999885559082)
Descriptors: MW 366.37, ALogP 3.94, HBA 5, HBD 1, PSA 55.88, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1C
InChIKey: CVOVPDXPRHCCFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.45, ALogP 4.88, HBA 4, HBD 2, PSA 101.34, QED 0.33
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)cc1Br
InChIKey: UOFCWAPWSRBYLN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 36760 nM (pChEMBL 4.429999828338623)
Descriptors: MW 481.37, ALogP 5.89, HBA 3, HBD 2, PSA 46.28, QED 0.37
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccn(C)n2)cn(C)c1=O
InChIKey: PPWGNCURIQQIRR-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.34, ALogP 1.34, HBA 6, HBD 0, PSA 57.64, QED 0.73
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccccn2)n1)c1nccs1
InChIKey: RQIJTDUMSZUTGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 444.52, ALogP 3.07, HBA 10, HBD 2, PSA 104.88, QED 0.46
Compound (SMILES): CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1F
InChIKey: WORLSQOIFHQYBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 455.53, ALogP 3.53, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)COc1cccc2ccccc12)N(C#N)Cc1ccc(Cl)cc1
InChIKey: KLUUYEHQDTUBDY-MHZLTWQESA-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 527.02, ALogP 4.96, HBA 5, HBD 1, PSA 85.67, QED 0.18
Compound (SMILES): COc1cc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc2[nH]c1=O
InChIKey: XVOHEIFKCHGXEJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.33, ALogP 1.11, HBA 6, HBD 3, PSA 128.64, QED 0.67
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)C
InChIKey: OUIVJQKVNBVXQT-JLLPCOHGSA-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 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 508.62, ALogP 1.38, HBA 5, HBD 4, PSA 141.83, QED 0.43
Compound (SMILES): COc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: NLSULBLCONKOIY-YRNVUSSQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 595.1, ALogP 6.73, HBA 8, HBD 2, PSA 101.5, QED 0.16
Compound (SMILES): CC1CN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2F)CCN1C(=O)c1ccc(Br)o1
InChIKey: MCXSEENXEFOIPS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 554.38, ALogP 3.81, HBA 5, HBD 2, PSA 125.53, QED 0.4
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1F
InChIKey: OVOYFFMFJBJCRU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.5, ALogP 3.28, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(C3CC(N4CCCC4c4ccccc4C4CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: BLJXKCJITJILDN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 874.08, ALogP 8.93, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): O=C1NCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: XBWKVZHZUZNMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to N-terminal 6His-tagged TEV fused MST4 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 337.39, ALogP 2.42, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: VXLQIMPKWQSPJY-CIKCIIPVSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1405.53
Compound (SMILES): Cc1cc2nc(N[C@H]3CCCNC3)nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c2s1
InChIKey: JCLKCMQLQWRZNM-AWEZNQCLSA-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.53, ALogP 4.56, HBA 6, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(C(C)C)cc1
InChIKey: NIEQVDJMJJQSTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.5, ALogP 5.36, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): N[C@H](CNC(=O)P(=O)(O)O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NIIGYLADEADHLF-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.39, ALogP 0.97, HBA 6, HBD 5, PSA 168.05, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: ZJSVPMISCNDWRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 765.33, ALogP 10.48, HBA 9, HBD 2, PSA 95.99, QED 0.08
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cccc(C(N)=O)c1
InChIKey: DMZNZMOMVYHSJJ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.75, ALogP 1.67, HBA 6, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): C#Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: FRILIGULNDONDJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 468.19, ALogP 3.3, HBA 5, HBD 1, PSA 42.32, QED 0.69
Compound (SMILES): NS(=O)(=O)c1c(Cl)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: SUVLIORBKJRBES-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 418.91, ALogP 2.3, HBA 6, HBD 3, PSA 126.65, QED 0.6
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: RCNGQOHVHFXGHM-RUZDIDTESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 548.41
Compound (SMILES): CCCCC/C=C\[C@@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: PIXIFXDTGSNYLW-QUMJFYJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor stably expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 5 mins by Lance Ultra cAMP assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3nccc(-c4ccncc4)c3c2)c1)c1ccccc1F
InChIKey: OTZZJPMGWMLCHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 456.5, ALogP 5.3, HBA 5, HBD 1, PSA 84.84, QED 0.39
Compound (SMILES): N/C(=N\OC(=O)c1ccccc1-c1ccccc1)c1ccccn1
InChIKey: UCXNSHZWKGEIIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.35, ALogP 3.23, HBA 4, HBD 1, PSA 77.57, QED 0.35
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)c3ccc(Cl)cc3)C[C@@H]21
InChIKey: OIVYKBGLNUZDRV-QYXZOKGRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 553.97, ALogP 2.08, HBA 5, HBD 3, PSA 131.4, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: ISRKEJPJZSCMOM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 544.45, ALogP 5.63, HBA 6, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: ZLFZEXHABLXTOC-IXDOHACOSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.47, ALogP 0.82, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)CC2)n1
InChIKey: JYODOBBNHPRJIC-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.37, ALogP 3.97, HBA 4, HBD 2, PSA 74.15, QED 0.62
Compound (SMILES): Cc1cc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2[nH]1
InChIKey: ATWIZAZZBVLHPR-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 452.35, ALogP 4.24, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C2COC2)C1
InChIKey: DQXNWLRFZBNRCV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 681.88, ALogP 4.12, HBA 9, HBD 2, PSA 107.84, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4-c4ccccc4)s3)cc2)S1
InChIKey: UDCUUHGUSJXCRB-KGENOOAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 530.66, ALogP 6.07, HBA 8, HBD 2, PSA 101.05, QED 0.17
Compound (SMILES): CC(C)(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)c1ccccc1
InChIKey: UKKYLCBFMSMRDZ-JBDAPHQKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.56, ALogP 1.66, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BPOUCUPGNMSKEZ-GSWQUMSLSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 920.23, ALogP 5.31, HBA 13, HBD 7, PSA 213.7, QED 0.05
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: JAFACPHVTVEYNN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 483.55, ALogP 5.01, HBA 6, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N/C(=C\C(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: FLCGICGONGDUOI-BOPFTXTBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.98, ALogP 5.44, HBA 7, HBD 0, PSA 69.37, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CC(Cc2ncco2)c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: KRPHNWBSMYGKMA-CBQGHPETSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 < 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 475.64, ALogP 6.11, HBA 6, HBD 1, PSA 85.84, QED 0.38
Compound (SMILES): C[C@@H](c1ccc(F)c(F)c1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: IKJZVJSFYFMWTK-VIFPVBQESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 347.39, ALogP 2.99, HBA 5, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC(n5cc(-c6ccc(F)cc6)c6c(N)ncnc65)CC4)C3)cc2)C1
InChIKey: DSWMTMSAWLJZQF-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 675.83, ALogP 4.99, HBA 10, HBD 1, PSA 126.89, QED 0.29
Compound (SMILES): O=C(CCCSc1nnnn1-c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: XZPMBNMDLFLLML-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 54670 nM (pChEMBL 4.260000228881836)
Descriptors: MW 411.45, ALogP 2.59, HBA 9, HBD 1, PSA 128.2, QED 0.19
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)C(C)(C)CN(C[C@@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIKey: XYWYBTMWNJNVPU-LOSJGSFVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 491.64, ALogP 2.31, HBA 6, HBD 3, PSA 97.8, QED 0.59
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3ccccc3)ccc(O)c2N1
InChIKey: YYZIXXOJWIOSOR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 342.4, ALogP 1.98, HBA 5, HBD 4, PSA 90.82, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc(C(F)(F)F)nc4)C(=C)[C@@H]3C[C@H]12
InChIKey: BBLPFXYQZBXKEL-GSZDEIQRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 421.42, ALogP 4.49, HBA 5, HBD 0, PSA 65.49, QED 0.4
Compound (SMILES): Cn1cc(-c2ccn3c(-c4cccc(Nc5cccc(C(C)(C)C)c5)n4)cnc3c2)cn1
InChIKey: FMTJJBAQDWOULH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by bioluminescent ADP-Glo assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.54, ALogP 5.84, HBA 6, HBD 1, PSA 60.04, QED 0.4
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)N1CCOCC1)OC2
InChIKey: OMXIMMUWOLGLGM-SXWXHZGTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 487.59, ALogP 1.45, HBA 7, HBD 2, PSA 105.53, QED 0.46
Compound (SMILES): CC(=O)N1CCCC(Cn2ccnc2-c2cc(C)c(=O)n(C)c2)C1
InChIKey: GCMYLTIOPQHAAA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 328.42, ALogP 1.82, HBA 5, HBD 0, PSA 60.13, QED 0.86
Compound (SMILES): Cc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: UEUDKBQPPOSARU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.35, ALogP 4.2, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): Cc1cc(C(C)(O)C#Cc2cc3n(n2)CCCN3c2ccnc(Nc3ccc4c(c3)OCO4)n2)no1
InChIKey: AOEDJUICCTZLIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 485.5, ALogP 3.24, HBA 11, HBD 2, PSA 123.59, QED 0.42
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCCNC1)CCCCCOc1ccccc1CN3
InChIKey: UEBSTEGTOAOQHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1Cl
InChIKey: MKFFNEABSLQYPM-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.03, ALogP 3.73, HBA 7, HBD 1, PSA 90.9, QED 0.62
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(NCc4ccc(Cl)c(Cl)c4)nc(=O)c3C2)c1
InChIKey: QIGPVXRDWAWGQF-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 440.33, ALogP 4.12, HBA 5, HBD 2, PSA 84.81, QED 0.62
Compound (SMILES): CC(C)CC[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: ZQPIMJFYEPUPLA-GOSISDBHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 336.44, ALogP 3.93, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2)CC1
InChIKey: YWABPMVYDRUUHI-QNEOAKRWSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP BD (unknown origin) incubated for 2.5 hrs by Alphascreen assay
Measurement: IC50 = 483.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1001.06
Compound (SMILES): CNCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: ULFLYUCBKZSFMV-FQQPYACDSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 2616.04
Compound (SMILES): CCOC(=O)CN1CCc2nc(C(=O)Nc3cccc(-c4cccc(Cl)c4F)c3Cl)ccc2C1
InChIKey: BASXDBVNTHTXMY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.37, ALogP 5.37, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): CCCCOc1ccc2c(c1)c[n+](CCO)c1ccc(F)cc21.[Br-]
InChIKey: AHLQWKBKPJBEBB-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 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.38, ALogP 3.59, HBA 2, HBD 1, PSA 33.34, QED 0.43
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(=O)C3CC3)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: VTDSUNVBGCIFMV-GOSISDBHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.6, ALogP 4.39, HBA 7, HBD 1, PSA 78.66, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)nn2)C1=O)C(N)=O
InChIKey: GBKXKUSEVZEBGS-PFJXJFPESA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Binding affinity to human DC-SIGN CRD (264 to 399 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 5515.85
Compound (SMILES): CP(C)(=O)c1cc(C#N)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: QZEJLQLMWCDHDF-AWEZNQCLSA-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 450.51, ALogP 4.12, HBA 7, HBD 3, PSA 106.49, QED 0.4
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccoc1
InChIKey: KWCGGCJXFIVNIW-ZLNRFVROSA-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 461.52, ALogP 1.66, HBA 5, HBD 3, PSA 125.87, QED 0.47
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: CWTMBVFSBHJRSG-BGYRXZFFSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.63, ALogP 3.55, HBA 11, HBD 2, PSA 118.68, QED 0.3
Compound (SMILES): COC(CF)COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: SAMIYVQLNQQZGC-CFMCSPIPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Z-Gly-Pro-7-amino-4-methylcoumarine as fluorogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 450.42, ALogP 2.09, HBA 6, HBD 1, PSA 104.55, QED 0.66
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: BGYGRSSHTXJHIC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 401.88, ALogP 3.52, HBA 7, HBD 1, PSA 81.29, QED 0.57
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCN)cc1)c1ccccc1
InChIKey: QSTBDQQOGIXUHJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by renilla luciferase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.65, ALogP 6.25, HBA 4, HBD 3, PSA 67.51, QED 0.2
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-SQASVEABSA-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 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1243.45
Compound (SMILES): Cc1cc(C(N)=O)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: NMBPINFRTFCTEF-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.39, ALogP 2.49, HBA 5, HBD 2, PSA 99.24, QED 0.75
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN4CCC(CO)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: KCPFWMNUIUROPX-PSXMRANNSA-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 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 779.72, ALogP 6.75, HBA 11, HBD 4, PSA 159.64, QED 0.07
Compound (SMILES): O=C(Oc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccccc1
InChIKey: LSDHARHCJRQXNF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 59710 nM (pChEMBL 4.21999979019165)
Descriptors: MW 368.44, ALogP 4.62, HBA 3, HBD 2, PSA 54.12, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: KGAFMILZYQMTMO-BJJZXGEGSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1259.39
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCCCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: WOLXSWYPZNYPOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 591.89, ALogP 10.5, HBA 4, HBD 2, PSA 56.84, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1[nH]c(C)c(Cl)c1Cl)n2CCc1ccccc1
InChIKey: OLZJUUMILDSQRJ-NFFVHWSESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 487.41, ALogP 5.59, HBA 4, HBD 2, PSA 79.25, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccs2)C(=O)c2ccccc2)cc1
InChIKey: JYTWPVVIHLVBAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 366.44, ALogP 3.71, HBA 4, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): COC(=O)CC[C@H](NC(=O)[C@H](C)NC[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIKey: JYYUGUOJNVQZTQ-YTQUADARSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of His-tagged UCH-L1 (unknown origin) expressed in Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 467.54, ALogP 1.89, HBA 7, HBD 3, PSA 122.83, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: CKCNFJRCQSFBED-SYWGBEHUSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 426.32
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3ccncc3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OHRYWEAHCGOPKQ-WJNKWXDLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 35.61 nM (pChEMBL 7.449999809265137)
Descriptors: MW 629.89, ALogP 5.82, HBA 7, HBD 3, PSA 111.47, QED 0.34
Compound (SMILES): COc1cc(F)ccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: URPZRIJAFWVYCC-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 > 8940 nM (pChEMBL 5.048999786376953)
Descriptors: MW 344.43, ALogP 5.73, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3c[nH]nc3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)ccn2)c1
InChIKey: NJGHUTXYAAUNPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.65, ALogP 6.18, HBA 7, HBD 3, PSA 121.47, QED 0.17
Compound (SMILES): COc1ccc(Cn2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: KXIIWOMODNECDD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.41, ALogP 4.14, HBA 5, HBD 2, PSA 67.51, QED 0.73