lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CCN(C2CCCCC2)C(=O)C1
InChIKey: SDTRERMWZQTLRS-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 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 478.52, ALogP 2.49, HBA 5, HBD 1, PSA 95.48, QED 0.62
Compound (SMILES): NC(=O)c1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: NTFIEJJCRKMGAG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): CCCCCC(=O)n1[se]c2ccccc2c1=O
InChIKey: GPMVQHGREPJRHZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.23
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(NS(=O)(=O)CC)nc4-c4ccc(F)cc4)n3)cc2)CC1
InChIKey: GUVUQZFKKFVDHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 567.72, ALogP 5.05, HBA 9, HBD 2, PSA 103.35, QED 0.29
Compound (SMILES): Cc1ccc(CO)cc1Nc1nc(=O)ccn1Cc1cc(F)c(F)c(F)c1
InChIKey: UAOYDNOXILBPPJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.35, ALogP 3.25, HBA 5, HBD 2, PSA 67.15, QED 0.67
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccccc4F)c3c2)cc1
InChIKey: JOKCZGPHCOPAPO-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.49, ALogP 4.51, HBA 4, HBD 2, PSA 62.19, QED 0.49
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2[nH]cnc2c1
InChIKey: ILHSGALLDGNTPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 283.36, ALogP 3.05, HBA 3, HBD 2, PSA 71.77, QED 0.73
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)c2cccc(Cl)c2o1
InChIKey: DHSKQGLWKMTMCD-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 478.98, ALogP 4.69, HBA 6, HBD 2, PSA 88.64, QED 0.4
Compound (SMILES): Cn1c(=O)ccn(Cc2cn(-c3cccc(O)c3)nn2)c1=O
InChIKey: XNDOADFAXMUEBV-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 299.29, ALogP -0.12, HBA 8, HBD 1, PSA 94.94, QED 0.73
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6(O)CCOCC6)c([N+](=O)[O-])c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: MWSBFCZHCUBFEH-TZGPWIOESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1025.63
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIKey: DBBCECCXYHJOBP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 4133 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.41, ALogP 4.41, HBA 5, HBD 1, PSA 77.24, QED 0.57
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)NN(C)C
InChIKey: HOZUNEMBDTUOFQ-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/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 522.05, ALogP 5.01, HBA 6, HBD 1, PSA 63.27, QED 0.44
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3cc(C(F)(F)F)c(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: FILNCQADLZYXNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.67, ALogP 5.11, HBA 7, HBD 1, PSA 115.63, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Nc2cc(O)ccc21
InChIKey: UHDVYZAOWHMYFK-ACAGNQJTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 269.26, ALogP 2.45, HBA 5, HBD 4, PSA 89.79, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(N)=O
InChIKey: XNUMKBHURGKYTO-JWSDNSILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 453.56, ALogP 1.64, HBA 6, HBD 3, PSA 144.66, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: SNRIYLTXNWMHPS-YFTVDNKWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 707.83, ALogP 2.21, HBA 7, HBD 8, PSA 223.93, QED 0.19
Compound (SMILES): Cc1nn(CC[Se][Se]CCn2nc(C)c(Cl)c2C)c(C)c1Cl
InChIKey: QLWXHLJGLMMPMM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.17
Compound (SMILES): NC(=O)c1ccccc1OCc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: VYGPONYCLGMRIN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 by ELISA
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 425.28, ALogP 4.38, HBA 3, HBD 2, PSA 81.42, QED 0.62
Compound (SMILES): COc1cc(CCCc2ccc(Cl)c3ccccc23)c[n+]([O-])c1
InChIKey: KVCDOXFLLZUSGV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 327.81, ALogP 4.31, HBA 2, HBD 0, PSA 36.17, QED 0.52
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(F)cc1F.Cl
InChIKey: BFHYZZSQQJEUPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 300.37, ALogP 2.49, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1cc2c(C(=O)N3CCC(c4ccccc4)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: QIPZUUXHHGTBJO-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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.62, ALogP 5.09, HBA 6, HBD 0, PSA 64.01, QED 0.36
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H]([C@@H](C)O)CC2)s1
InChIKey: BZYBONQINWLNML-KFWWJZLASA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 504.01, ALogP 4.54, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIKey: MWYSOUAMDGAHGC-AATRIKPKSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 575.59, ALogP 2.6, HBA 11, HBD 4, PSA 215.32, QED 0.11
Compound (SMILES): C=Cc1c[n+](C)ccn1
InChIKey: REJIEFIUUPPGDW-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 121.16, ALogP 0.55, HBA 1, HBD 0, PSA 16.77, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: PJLGUXRAIFOJGR-KRWDZBQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.86, ALogP 3.06, HBA 6, HBD 1, PSA 111.55, QED 0.65
Compound (SMILES): O=C1N/C(=N\c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: LZUQNBVAKVGMIG-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 434.7, ALogP 4.32, HBA 4, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): C#CCOc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: OCLGZGCWFAWRSR-UQWWERDESA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.65, ALogP 6.28, HBA 5, HBD 3, PSA 79.15, QED 0.25
Compound (SMILES): COc1ccc(Cc2ccncc2)nc1-c1cccc(OC(F)F)c1
InChIKey: LAAAVDAWMJWMBE-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 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 342.35, ALogP 4.34, HBA 4, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): COc1cc(COc2ccc(-c3nc(-c4ccc5[nH]ncc5c4)no3)cc2)cc(OC)c1OC
InChIKey: BRFNZGVFXYCHIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.47, ALogP 4.88, HBA 8, HBD 1, PSA 104.52, QED 0.35
Compound (SMILES): Fc1ccccc1Sc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: OROYFRQMPVZYFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.46, ALogP 4.35, HBA 6, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3cccc4[nH]ncc34)nc2c1
InChIKey: YCFNHZGWVJOPJU-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 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.34, ALogP 2.45, HBA 4, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): Cc1cc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: RXYQAFRNWFIGHF-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 600.5, ALogP 6.71, HBA 6, HBD 2, PSA 113.45, QED 0.2
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)COC1)c1ccc(N2CCC(O)CC2)cc1
InChIKey: JWHDAMWJTVZNSF-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.88, ALogP 2.96, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): C[C@]1([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC[C@H](O)CC1
InChIKey: LZEDJAODAMNCQE-QCYRTUEFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 330.4, ALogP 3.28, HBA 4, HBD 2, PSA 58.28, QED 0.91
Compound (SMILES): COc1cccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)NO)cc3)n2)c1
InChIKey: FJEREIYRYVFVOT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 382.38, ALogP 0.91, HBA 8, HBD 4, PSA 144.39, QED 0.37
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2c(N(C)C)nc3ccccc32)nc2c(S(C)(=O)=O)csc12
InChIKey: IYPYYLJLIFVFKJ-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 233.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 472.6, ALogP 2.72, HBA 10, HBD 0, PSA 93.45, QED 0.45
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCCC5(CNC5)C4)c23)c1
InChIKey: OQCCQWBVUGOVBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.87, ALogP 3.34, HBA 5, HBD 2, PSA 80.63, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3ccc([N+](=O)[O-])cc3)c(O)ccc12
InChIKey: UMRQEGOVRLXFDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 340.29, ALogP 2.97, HBA 6, HBD 2, PSA 122.68, QED 0.33
Compound (SMILES): Cc1ccc2nc(-c3nccc(NCc4cccnc4N(C)S(C)(=O)=O)n3)[nH]c2c1
InChIKey: TZYABOQFTIASPA-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 423.5, ALogP 2.73, HBA 7, HBD 2, PSA 116.76, QED 0.49
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4cnco4)cc4ccccc43)CC2)CC1
InChIKey: DIDXXNQKOFBLNV-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 448.61, ALogP 5.41, HBA 5, HBD 1, PSA 63.3, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)COCCOCCOCCOCCN[C@H](C(=O)N2C[C@H](O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)[C@H]1NC(C)=O
InChIKey: ZQHWZMUPBNAQJP-GVMWDCHJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant in dog MDCK cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 931.16, ALogP 2.75, HBA 14, HBD 6, PSA 236.21, QED 0.07
Compound (SMILES): CC(C)c1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: KVJPOKGPXXZQHZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.59, ALogP 3.88, HBA 7, HBD 2, PSA 126.83, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)c2)cc1
InChIKey: QXDDXMHNKRQLMV-NZQKXSOJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.45, ALogP 5.17, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4cccc(Cl)c4)ccc3[nH]1)CC2
InChIKey: LVIWPIFDCNXKLS-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 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 446.93, ALogP 5.7, HBA 3, HBD 1, PSA 54.56, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3C(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: VUSFYUFKBIHJCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 588.92, ALogP 7.17, HBA 7, HBD 1, PSA 94.07, QED 0.24
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCCO)c(C(F)(F)F)n5)c4Cl)cccc32)c(Cl)cc1CNCCO
InChIKey: RJPJNGDTPIDEHR-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 720.58, ALogP 5.96, HBA 9, HBD 5, PSA 137.86, QED 0.1
Compound (SMILES): COC(=O)c1ccccc1Cn1ccc(-c2cc(-c3cccc(C#N)c3C)nc(N)n2)cc1=O
InChIKey: CODYENWQFRPCEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 161.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 451.49, ALogP 3.57, HBA 8, HBD 1, PSA 123.89, QED 0.46
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)CCCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: JALGVGXDRIKISN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 984.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 412.93, ALogP 4.22, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: ZJJPWXPRRWKEIO-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 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 536.63, ALogP 5.01, HBA 7, HBD 2, PSA 105.5, QED 0.23
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(Cl)cc4)c3n2)cc1
InChIKey: CJCCWTUSGCOMIS-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.93, ALogP 4.42, HBA 5, HBD 2, PSA 75.08, QED 0.47
Compound (SMILES): CCCCNc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1
InChIKey: KGCOGSOWVBFTKN-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 321.35, ALogP 1.57, HBA 4, HBD 3, PSA 87.3, QED 0.55
Compound (SMILES): CN(C(=O)N1CCC(CC(=O)N(c2ccccc2)C2CCCCC2)(C(=O)O)CC1)c1cccc(F)c1
InChIKey: PMIZMFXDEHSMNZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of ([125I]-Tyr4)-Angiotensin-II from recombinant human AT2R by gamma scintillation counter assay
Measurement: Ki = 0.336 nM (pChEMBL 9.470000267028809)
Descriptors: MW 495.6, ALogP 5.3, HBA 3, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): COc1cc(-c2ccnc3[nH]ncc23)cc(OC)c1OC
InChIKey: PXQQDPKDKZDWRB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 285.3, ALogP 2.65, HBA 5, HBD 1, PSA 69.26, QED 0.8
Compound (SMILES): O=C(O)C1(c2ccc(-c3cccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)c3)cc2)CC1
InChIKey: XTALAOYFSXDVRA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.41, ALogP 7.89, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CN(c1ncccc1Cn1ccc2cnc(-c3nc4cc(Cl)ccc4[nH]3)nc21)S(C)(=O)=O
InChIKey: WLKNPWYHXQYIKX-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.94, ALogP 3.47, HBA 7, HBD 1, PSA 109.66, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(Cl)c(Cl)cc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: NZFAMJPOAOSCJZ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 398.23, ALogP 3.44, HBA 5, HBD 2, PSA 109.25, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccccc1Cl)CC2
InChIKey: ZGMIUBSRKQFEDA-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 = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 690.63, ALogP 9.13, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: RILZQDMICBCVCA-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.24, ALogP 4.35, HBA 4, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): COc1cccc(CC(NC(=O)CNCc2ccccc2)C(=O)OC(C)C)c1I
InChIKey: UOABRRDVUWRPIX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 1443 nM (pChEMBL 5.840000152587891)
Descriptors: MW 510.37, ALogP 3.07, HBA 5, HBD 2, PSA 76.66, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2cnc(N3CCN(CCN)CC3)cn2)c2ncccc2c1
InChIKey: RYKGNRDBUCAXKP-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 391.48, ALogP 1.67, HBA 7, HBD 2, PSA 100.27, QED 0.68
Compound (SMILES): Cc1ccc(CNc2nc(NCC(N)c3ccccc3F)nc3c2cnn3C)cc1Cl
InChIKey: MGPSYGUIFPOLRA-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 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.93, ALogP 4.19, HBA 7, HBD 3, PSA 93.68, QED 0.4
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)cc1O
InChIKey: FSEAAXKTTYQGAY-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.47, ALogP 2.09, HBA 7, HBD 3, PSA 89.43, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccc([C@H](C)n3nc(-c4ccc(CN(C)C)cc4)ccc3=O)cc2)c(N)c1
InChIKey: LWTTWWPMYFTUGA-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 497.6, ALogP 4.42, HBA 7, HBD 2, PSA 102.48, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cccc(-c5ccccc5)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: IEKZDNHTXHLTHH-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 566.57, ALogP 7.34, HBA 6, HBD 1, PSA 109.94, QED 0.21
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)CCCN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: IEBYDLZOOQDTNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 5229.7 nM (pChEMBL 5.28000020980835)
Descriptors: MW 449.6, ALogP 3.97, HBA 7, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WQYUNADCLFWKGN-LPPOOGIUSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): CN1CCN(/C(N)=N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: MHWHGKFKBMTTKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 598.56, ALogP 4.1, HBA 4, HBD 1, PSA 106.96, QED 0.36
Compound (SMILES): COc1cc(F)ccc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: CVLILOSURWSRRI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.48, ALogP 2.03, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(C4CCCCC4)n3n2)CC1
InChIKey: KYKFSVULVSBVSR-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.73, ALogP 4.99, HBA 8, HBD 3, PSA 117.65, QED 0.39
Compound (SMILES): CO[C@@H]1OC(=O)c2c(O)cc(C)c3c4c(c(O)c1c23)[C@]12COC(=O)c3c(O)cc(C)c(c31)C(=O)[C@H]4[C@@H]2OC(C)=O
InChIKey: NWENUAFOGFOKSZ-ZQFZCEGGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 546.48, ALogP 3.07, HBA 11, HBD 3, PSA 165.89, QED 0.32
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3)c12
InChIKey: KNNZAGLPYASYJS-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.59, ALogP 2.69, HBA 9, HBD 4, PSA 123.14, QED 0.35
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2nc3ccccc3o2)cc1.[I-]
InChIKey: AAZWCKOVTNLOOF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.46, ALogP 4.75, HBA 3, HBD 0, PSA 35.26, QED 0.56
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)n1cccn1
InChIKey: QIXOFHOYWXXDBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 566.47, ALogP 4.6, HBA 5, HBD 1, PSA 118.3, QED 0.29
Compound (SMILES): CC(C)c1nn(Cc2nnc(C3CCOCC3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: APCDHIXFENHCOT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.92, ALogP 3.81, HBA 9, HBD 0, PSA 87.45, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1/N=N/c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: UJJFURLFXXXOPN-QVIHXGFCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.92, ALogP 7.21, HBA 4, HBD 0, PSA 49.96, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1)c1ccc(F)cc1
InChIKey: FIDDWMHSPNSOHL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 386.38, ALogP 3.7, HBA 4, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5ccc(C(=O)N(C)CCN(C)C)cc5)c4C)nc23)C1
InChIKey: VRAVNWIBZWSUBR-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 671.67, ALogP 4.26, HBA 8, HBD 2, PSA 119.46, QED 0.26
Compound (SMILES): CCc1cc(-c2ccncc2)cc(CC)c1Nc1cccc(Cn2ccnc2)c1C(=O)O
InChIKey: LUPZTQGKMSXNRI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.52, ALogP 5.56, HBA 5, HBD 2, PSA 80.04, QED 0.39
Compound (SMILES): COc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: NHWATXNRDITKJF-ZRCGQRJVSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 553.69, ALogP 2.54, HBA 8, HBD 3, PSA 144.65, QED 0.46
Compound (SMILES): CCc1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)s1
InChIKey: KFFNWRKSILLVMU-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 579.5, ALogP 4.8, HBA 7, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(-c5ccccc5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: XUOYGHWEKDQROA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 2174 nM (pChEMBL 5.659999847412109)
Descriptors: MW 535.61, ALogP 6.06, HBA 7, HBD 1, PSA 90.52, QED 0.28
Compound (SMILES): O=c1[nH]cnc2ncc(/C=C/c3ccccc3)cc12
InChIKey: MNIQZACEJWQUHN-VOTSOKGWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 118000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 249.27, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CN(C)CCCO)cc3)o2)cccc1-c1ccccc1
InChIKey: PZQXRBRBYVIYST-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) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.64, ALogP 5.73, HBA 7, HBD 1, PSA 71.62, QED 0.25
Compound (SMILES): CCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: OYAYAOBTUWWULC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.69, ALogP 5.38, HBA 8, HBD 2, PSA 118.99, QED 0.24
Compound (SMILES): CCn1c(C(Cc2cccc(Cl)c2)n2ccnc2)c(C)c2cc(Br)ccc21
InChIKey: KCELZTLBFIFJKA-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 = 939.72 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.79, ALogP 6.41, HBA 3, HBD 0, PSA 22.75, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: SMTRPEPVIITZQE-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 426.51, ALogP 2.96, HBA 6, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)Nc2cccc(B(O)O)c2)cc1
InChIKey: LJFXNDHARVADRM-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.35
Compound (SMILES): COCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3C=CN(C)CC3)cc2)cnc1N
InChIKey: SMZCYICWAWRMRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to full length GST-tagged human recombinant GSK-3beta (1 to 420 residues) expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.51, ALogP 0.51, HBA 8, HBD 2, PSA 130.75, QED 0.61
Compound (SMILES): COc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: NVVRIZGTMNCPSN-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.46, ALogP 4.5, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): Cc1ncc(Cc2coc(CCNC(=O)c3cccnc3)c2)c(N)n1
InChIKey: VKEBLIROVCMSLE-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.38, ALogP 1.92, HBA 6, HBD 2, PSA 106.93, QED 0.71
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](OS(=O)(=O)[O-])C[C@@H]12.[Na+].[Na+]
InChIKey: MTJCSDQRADZWGF-OZXFUXDLSA-L
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR ligand binding domain assessed as biotinylated Src1 peptide recruitment incubated for 30 mins by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.75, ALogP 4.29, HBA 7, HBD 3, PSA 147.43, QED 0.38
Compound (SMILES): Cn1c([C@H]2CC23CCN(c2nc(OCc4ccc(Cl)cc4F)ncc2F)CC3)nc2ncccc21
InChIKey: VYPVFVJETAHTJT-QGZVFWFLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells in presence of BETP by cAMP assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.95, ALogP 5.04, HBA 7, HBD 0, PSA 68.96, QED 0.39
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)NC(CO)CO)C4)cc1F)(C3)C2
InChIKey: ZZJGOHNUDKAFPT-JGOOLFFLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 530.69, ALogP 3.38, HBA 5, HBD 5, PSA 113.93, QED 0.35
Compound (SMILES): CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C#N)cc3n2)CC1
InChIKey: IOKCIWOKFITZTJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.44, ALogP 2.35, HBA 7, HBD 1, PSA 107.15, QED 0.63
Compound (SMILES): CO[C@@]1(Cn2cnn3cccc3c2=O)CCN(C(=O)[C@H](C)CC2CCCCC2)CC12CCCC2
InChIKey: FHFRBQKIOIFGIV-JIPXPUAJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 468.64, ALogP 4.28, HBA 6, HBD 0, PSA 68.84, QED 0.63
Compound (SMILES): C[C@](O)(Cn1nc(F)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: UCEAUZOSUDNXMF-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.32, ALogP 2.99, HBA 6, HBD 2, PSA 103.83, QED 0.63