lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1cc(C(=O)O)cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12
InChIKey: QDSNDCHUZFFABV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 444.3, ALogP 4.22, HBA 6, HBD 3, PSA 113.54, QED 0.47
Compound (SMILES): CCn1ncc2cc(C(=O)Nc3ccc4[nH]c(CN5CCC[C@@H]5C)nc4c3)ccc21
InChIKey: WBBCEYPDVXIOOB-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.5, ALogP 4.17, HBA 5, HBD 2, PSA 78.84, QED 0.53
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
InChIKey: QNEZAIFSXKLMLC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 405.89, ALogP 3.76, HBA 5, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): N[C@H]1CC(C(=O)O)CC1=C(F)F
InChIKey: CBSRETZPFOBWNG-PVPKANODSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibition of GABA-AT (unknown origin)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 177.15, ALogP 0.96, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): CCOc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)C(=O)C1
InChIKey: KMEFCSYXKFCLKZ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.54, ALogP 2.12, HBA 8, HBD 2, PSA 130.75, QED 0.54
Compound (SMILES): CCCCCCCCNP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: ROTBOUULYSWGJM-UHFFFAOYSA-M
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 incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.54, ALogP 6.73, HBA 4, HBD 2, PSA 67.79, QED 0.29
Compound (SMILES): C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: SIFNQMMHUWWMKM-VIJAYCRASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of cell surface anchored CD73 (unknown origin) expressed in human SK-MEL-28 cells incubated for 30 mins by malachite green assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 507.89, ALogP 0.24, HBA 11, HBD 5, PSA 203.14, QED 0.21
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c(OCC3CC3)c2)cc1OC
InChIKey: NOTLODWMIKFGTK-FVJYVREMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 820.77, ALogP 6.19, HBA 11, HBD 2, PSA 142.73, QED 0.07
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(F)cc1F)c1cccc(Cl)c1
InChIKey: YKEHZXBAAFJVTM-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.8, ALogP 3.35, HBA 3, HBD 3, PSA 100.87, QED 0.59
Compound (SMILES): CN1CCC(COc2ccn(-c3ccc(F)cc3)c(=O)c2C(=O)Nc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCOCC6)cn5)sc34)c(F)c2)C1
InChIKey: LRYALHYOWOCAED-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 75.62 nM (pChEMBL 7.119999885559082)
Descriptors: MW 764.85, ALogP 6.99, HBA 11, HBD 1, PSA 111.05, QED 0.15
Compound (SMILES): CCc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: KEWCBOPKRHBSPW-QQKFYDJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 470.66, ALogP 6.05, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CCCCCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O
InChIKey: XKOPQWDIRWRILY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 224.91 nM (pChEMBL 6.650000095367432)
Descriptors: MW 328.46, ALogP 3.65, HBA 3, HBD 1, PSA 63.4, QED 0.45
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2n[nH]c3ccccc23)CC1
InChIKey: CDDJQUNDXVDPCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 9.93 nM (pChEMBL 8)
Descriptors: MW 423.59, ALogP 3.62, HBA 5, HBD 2, PSA 64.26, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N2CCc3c(nc(-c4cccc5[nH]ccc45)nc3N3CCOC[C@H]3C)C2)cc1
InChIKey: PQWSQDJKVQCJKR-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 483.57, ALogP 4.06, HBA 6, HBD 1, PSA 83.58, QED 0.47
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4cccc(C(=O)O)c4)cc23)c1
InChIKey: OGRZTQUEBSXDJP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 372.43, ALogP 4.27, HBA 4, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c3ccccc3n2)cc1
InChIKey: MTKCAARMMNTGTB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.46, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.32
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3cc(F)cc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AWGMPBZNAWFZNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 586.42, ALogP 6.44, HBA 5, HBD 1, PSA 84.66, QED 0.27
Compound (SMILES): O=C(NCc1cn2cc(CNC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: TYEUVEWKXBIYED-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.51, ALogP 2.69, HBA 7, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)nc1
InChIKey: YDHNVOCAWONJTO-LLVKDONJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 788.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.87, ALogP 2.8, HBA 5, HBD 3, PSA 117.42, QED 0.64
Compound (SMILES): COc1ccc2c(C(=O)N3CCC(F)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2c1
InChIKey: MRZVBBVHFWALCT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 423.49, ALogP 3.64, HBA 5, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(N)=O
InChIKey: BWJWQYMEXZGTND-DYYZXQNHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.62, ALogP 4.9, HBA 7, HBD 3, PSA 151.17, QED 0.07
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cncc4[nH]ccc34)ncc1N(C1CCOCC1)C2=O
InChIKey: HGLCMJBIRQLJPN-QFIPXVFZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.47, ALogP 2.14, HBA 7, HBD 1, PSA 96.47, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1Cl
InChIKey: JZKGNGAEKSUONP-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 392.67, ALogP 6.69, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): Cc1cccc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: JRFZBGPGTKINHC-LJQANCHMSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 446.94, ALogP 5.34, HBA 6, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): O=C(CBr)C1CCC1
InChIKey: ODPHLRQTQFMNJQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDM cells assessed as reduction in IL-1beta production
Measurement: IC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 177.04, ALogP 1.75, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): COc1cccc(CNCCc2ccccc2)c1OCc1ccccc1
InChIKey: PDCCOTBOASCRAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): Cc1cnccc1-c1ccc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2c1
InChIKey: NVHOTTGHACLADM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.54, ALogP 5.55, HBA 5, HBD 1, PSA 53.94, QED 0.48
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CC2)c1Cl
InChIKey: VWTCRTQGMATJRY-HCGLCNNCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 505.11, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): CCOC(=O)Cn1cc(Cc2c(O)n(-c3c(Cl)cccc3Cl)c3ccccc23)c2ccccc21
InChIKey: IHHMGGFHDNJFHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.39, ALogP 6.75, HBA 5, HBD 1, PSA 56.39, QED 0.27
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2OC)c2c(CC)noc2n1
InChIKey: ZTSOTKGXQWAEMS-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.38, ALogP 2.98, HBA 8, HBD 1, PSA 99.37, QED 0.65
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(F)c4)ccnc3cc2OC)CC1
InChIKey: LGXLBAJXWZPWSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 18.04 nM (pChEMBL 7.739999771118164)
Descriptors: MW 504.56, ALogP 5.35, HBA 5, HBD 2, PSA 92.79, QED 0.42
Compound (SMILES): O=S(=O)(C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
InChIKey: KVXXNOUZPPJCEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 568.58, ALogP 4.82, HBA 7, HBD 1, PSA 97.55, QED 0.34
Compound (SMILES): C[C@@H](C[11CH3])CCc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIKey: RSXPTYRGJDGQJN-KGQAHRTDSA-N
Target: Neuronal acetylcholine receptor; alpha6/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Binding affinity to nACh alpha6beta2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 300.83, ALogP 5.28, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1cc(C#N)ccc1Nc1nccc(C(=O)Nc2cnccc2-c2ccccc2)n1
InChIKey: LYVOHPYWGZFHPE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 406.45, ALogP 4.71, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): Nc1nc(Nc2ccccc2)nc(-c2cc(Cl)ccc2O)n1
InChIKey: GLZDHSRHLCFCED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) incubated for 10 mins
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 313.75, ALogP 3.22, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): N#Cc1ccc(N(CC2CCc3cc(O)ccc3C2)n2cnnc2)cc1
InChIKey: RFHWBZVDYNBQBU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 345.41, ALogP 2.93, HBA 6, HBD 1, PSA 77.97, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2cc3cccnc3[nH]2)cc1)N1CCNCC1
InChIKey: AYGNUXBLEPKELF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.37, ALogP 2.28, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: FPDHBQATBKHTTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 635.62, ALogP 2.05, HBA 16, HBD 2, PSA 244.31, QED 0.11
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1NCCCNC(=O)c1ccc2ccccc2c1
InChIKey: RMOFRJDOXDWCHN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 626.72, ALogP 3.84, HBA 10, HBD 4, PSA 167.42, QED 0.13
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(Br)cc4)c3c2)cc1
InChIKey: ILUGWZCHRXVTSV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.39, ALogP 5.14, HBA 4, HBD 2, PSA 62.19, QED 0.4
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(OC)c3cccnc23)cn1
InChIKey: IYJQKAWJGMTUMA-UHFFFAOYSA-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 human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 436.56, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)OCCO4)cc2)[C@H]1NC(C)=O
InChIKey: WYOMFFPNTMSKMB-HNPKZYAISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 508.62, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: SNAXHHZZWGGTDG-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.54, ALogP 5.25, HBA 3, HBD 2, PSA 85.91, QED 0.46
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(F)cc3)c2=O)nc2c(C(=O)NC3CC3)cnn12
InChIKey: ZXEHQNGMBCCZMT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 433.45, ALogP 2.7, HBA 8, HBD 3, PSA 105.35, QED 0.43
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(C(F)(F)F)c(O)c3)s2)c1=O
InChIKey: GCAATLRRNOCZJN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.35, ALogP 2.44, HBA 7, HBD 1, PSA 77.12, QED 0.75
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cc3scnc3cn2)C(=O)N1
InChIKey: HYHBXFRSVBXAGH-OTUTYVNSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NVDNTDXEEMYBNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 351.37, ALogP 1.62, HBA 6, HBD 3, PSA 109.14, QED 0.48
Compound (SMILES): C=CC(=O)NCc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)cc1
InChIKey: MNGKZNSVOWJVBF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLlSA assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 556.71, ALogP 4.7, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): Nc1ccc2c(OCCOCCn3cc(COc4cccc5nc(N)ccc45)nn3)cccc2n1
InChIKey: XGIUNHYDZWZPTL-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(C(F)(F)F)c(Cl)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: JSMDGQFATJMXIF-LWHGMNCYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 575.84, ALogP 5.31, HBA 6, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): O=C(NCC(O)CNCC1CCCCCC1)C1c2ccccc2-c2ccccc21
InChIKey: AUIJQYGDXHLXRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.54, ALogP 3.84, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): C[C@H](NCc1ccc2oc(-c3ccccc3F)cc2c1)C(N)=O
InChIKey: ONVBOGIJUIPBRC-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 6203 nM (pChEMBL 5.210000038146973)
Descriptors: MW 312.34, ALogP 3.2, HBA 3, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): C[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@H](c3nncn3C)C3COC3)c1)C2=O
InChIKey: ITCYMXGHPXIVGP-SSOJOUAXSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination using His-LCK as substrate preincubated for 60 mins followed by substrate addition in presence of ATP, MgCl2 and measured after 90 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.6, ALogP 5.37, HBA 6, HBD 1, PSA 72.28, QED 0.44
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)c(F)c1
InChIKey: JOGDPODKDUCIAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 318.1 nM (pChEMBL 6.5)
Descriptors: MW 427.39, ALogP 4.33, HBA 5, HBD 1, PSA 87.91, QED 0.53
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1cccc(CCCC(C)(C)O)c1
InChIKey: WWYZABBIHLRBLV-QOZDGTMRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 412.61, ALogP 5.44, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1Cl)N2
InChIKey: QHUGHYRRDMQZRA-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.84, ALogP 3.56, HBA 6, HBD 3, PSA 91.65, QED 0.49
Compound (SMILES): CCC(CC)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: WGHTUIDFSGMFSP-NSHDSACASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.87, ALogP 6.57, HBA 3, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: NYTJZFKTUQYXEN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS-7 cells using pNP-TMP as substrate preincubated for 10 mins followed by substrate addition and measured after 35 mins by microplate reader analysis
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 411.52, ALogP 4.61, HBA 4, HBD 1, PSA 72.47, QED 0.73
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3Cl)nc(NCC3(N)CC3)nc21
InChIKey: SNVZMGHMXVTXNP-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): Cc1ccc2nc(SCC(=O)NCCc3ccccc3)n(-c3ccccc3)c(=O)c2c1
InChIKey: BZJFZNFACNAUPJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.55, ALogP 4.15, HBA 5, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): [Br-].[Br-].c1cc2c(s1)c(N1CCCC1)cc[n+]2Cc1ccc(SCCSc2ccc(C[n+]3ccc(N4CCCC4)c4sccc43)cc2)cc1
InChIKey: FFIVJNZODNQAQG-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 681.03, ALogP 8.87, HBA 6, HBD 0, PSA 14.24, QED 0.08
Compound (SMILES): NNc1nn2c(C(F)(F)F)nnc2c2ccccc12
InChIKey: VXUZXROYRSNHSD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin)
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 268.2, ALogP 1.58, HBA 6, HBD 2, PSA 81.13, QED 0.52
Compound (SMILES): NC/C(=C\C(=O)c1ccccc1)c1ccccc1
InChIKey: HAHTYLGIMUMNJY-RVDMUPIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured after 1 hrs by fluorescence based assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 237.3, ALogP 2.91, HBA 2, HBD 1, PSA 43.09, QED 0.66
Compound (SMILES): Fc1cccc(-c2nc(Cn3ccnc3)ccc2OC(F)F)c1
InChIKey: QQVRZLCAHXKBEN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.29, ALogP 3.73, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)c(F)c3)[C@H](NC(=O)c3cc4c(s3)OCCn3ncc(Br)c3-4)C2)cc1
InChIKey: WZZDAOBKYFUPCU-YADARESESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.51, ALogP 5.78, HBA 6, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cl
InChIKey: WHIVMBKGQXFLSJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 348.41, ALogP 3.16, HBA 5, HBD 3, PSA 115.12, QED 0.65
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: YKSHEZAHMWWCGP-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid mediated TTR V30M mutant aggregation (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by acetic buffer addition at pH 4.7 and measured after 7 days by thioflavin T based fluorescence analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 452.14, ALogP 6.24, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CN1CC[C@H](C(=O)O)C1
InChIKey: KNUYWRIIZPIMQZ-UUOWRZLLSA-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) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 537.01, ALogP 5.15, HBA 7, HBD 1, PSA 90.35, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N2CCc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C23CCC3)cc1
InChIKey: OYYPWBJTRKZSTI-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 523.64, ALogP 4.94, HBA 6, HBD 1, PSA 83.58, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccccc5Cl)cc4)ccc3[nH]1)CC2
InChIKey: CNBJXZFJGUJWRX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 566.06, ALogP 6.96, HBA 4, HBD 2, PSA 83.66, QED 0.23
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)on2)cc1
InChIKey: XLGDVXHVZFHQQZ-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.34, ALogP 3.41, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): COc1cc2c(C(=O)N3CCC(C(N)=O)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: NLXDIZSRPVNTEN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 2.41, HBA 7, HBD 1, PSA 107.1, QED 0.58
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIKey: AVSXQQHHPIMTTN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.53, ALogP 3.34, HBA 8, HBD 1, PSA 104.21, QED 0.48
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3cccc(F)n3)cc2)cc1.Cl
InChIKey: HTEXWNMYPKFMBD-IKBWAYBGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 477.58, ALogP 4.53, HBA 5, HBD 1, PSA 77.68, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(-n3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)nc43)cc21
InChIKey: OVFVDSUQXTZIKT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 518.64, ALogP 3.67, HBA 8, HBD 0, PSA 93.45, QED 0.33
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3cn[nH]c23)CC1
InChIKey: ONCOPFBXMZLBON-CTYIDZIISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.4, ALogP 2.44, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: XCCAGAHPZDYNTN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.83, ALogP 3.8, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4F)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: LNDCXSIZGKFIOJ-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 528.63, ALogP 4.58, HBA 8, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(NC[C@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: TYNDCLYNVBQDIY-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.92, ALogP 4.91, HBA 4, HBD 2, PSA 41.88, QED 0.51
Compound (SMILES): Cc1ccc2oc(SCCC(=O)Nc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)nc2c1
InChIKey: YRQORKPKGVKPSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly Tyrosine peptide as substrate in presence of ATP incubated for 90 mins by Z-LYTE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.65, ALogP 4.58, HBA 7, HBD 3, PSA 130.4, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LUKURRFCPLACFT-AEDRVDDDSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1843.1
Compound (SMILES): CCC(C)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: DJSXTFVMGSHIQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): Cc1nc(Cc2c(-c3ccc(N4[C@@H](C)CC[C@@H]4C)nc3)nc3cccnn23)co1
InChIKey: IWDUZCCVKUDDEK-GJZGRUSLSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.48, ALogP 4.06, HBA 7, HBD 0, PSA 72.35, QED 0.53
Compound (SMILES): CC(C)N(C(=O)c1ccc(-c2cc3cccnc3[nH]2)cc1)C(C)C
InChIKey: YFIZDROZMKOKCL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.42, ALogP 4.49, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)C2CC2)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIKey: VHLRBAOQGMIQTH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.55, ALogP 5.61, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(=O)c3nn(C)cc3n2Cc2cc(F)c(F)c(F)c2)c(C)c1
InChIKey: DQKFSFWQSRQAMS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 429.4, ALogP 3.66, HBA 7, HBD 1, PSA 73.97, QED 0.49
Compound (SMILES): Cn1c(=O)c2[nH]c(N(CCO)CCO)nc2n(C)c1=O
InChIKey: HYJCKSIEJYZVDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.29, ALogP -2.25, HBA 8, HBD 3, PSA 116.38, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCN1CCCC1
InChIKey: LSADYJMTVGUMNS-RMKNXTFCSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.55, ALogP 4.96, HBA 6, HBD 1, PSA 68.23, QED 0.45
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: BICBEWYEEOEYFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.43, ALogP 0.75, HBA 7, HBD 1, PSA 108.49, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: CUVMOMGLJOQXCM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 723.83, ALogP 4.13, HBA 9, HBD 2, PSA 149.92, QED 0.28
Compound (SMILES): Cn1ncc2c(NC34CC(F)(C3)C4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: GSLQXSOSEVGGFC-YCMKEVRSSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 367.43, ALogP 2.53, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC(C)(C)[S+]([O-])N=C1c2ccccc2-c2ccccc21
InChIKey: PRSXGABFQJGWEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 283.4, ALogP 3.97, HBA 2, HBD 0, PSA 35.42, QED 0.62
Compound (SMILES): CCCC[C@H](NC(C)=N)C(=O)N[C@@H]1NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KWBYYFKCXHSTPA-OUZQGACWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [I125] NDP-alpha-MSH from human MC1R stably overexpressing in HEK293 cells in presence of [I125] labeled NDP-alpha-MSH treated for 40 mins measured by microbeta 2 microplate counter analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 981.18, ALogP -0.55, HBA 11, HBD 15, PSA 371.97, QED 0.04
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CCC4(CC3)CN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1
InChIKey: HGCDYPJGIHHZNU-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 3517 nM (pChEMBL 5.449999809265137)
Descriptors: MW 596.66, ALogP 4.61, HBA 9, HBD 1, PSA 116.74, QED 0.3
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)C[C@H]4CNC[C@@H]4C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FULSVSNRHDJVLM-ZEQRLZLVSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 517.55, ALogP 6.71, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): C[n+]1cccc(I)c1
InChIKey: MVBDRXROBNCUDL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 220.03, ALogP 1.12, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CC(C)CCCOc1ccc(OCC(=O)Cn2nnc(CCC(=O)O)n2)cc1
InChIKey: ICCQFYYEJKONIF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.44, ALogP 2.15, HBA 8, HBD 1, PSA 116.43, QED 0.52
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Br)c(F)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: ITPJURVCZGVSTR-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 430.19, ALogP 2.99, HBA 6, HBD 2, PSA 120.9, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1coc2ccc(O)cc2c1=O
InChIKey: IBBNBCSOZBAAIS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 315.71, ALogP 3.4, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(O)cc(F)c3)oc12
InChIKey: XKOVYHCJIZKJFG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 95.05 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51