lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2F)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: OXFZQKJMXVWWHY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.42, ALogP 4.45, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): O=C(Nc1cc(F)ccc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIKey: IUOPIWCOOAVRRM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.13
Compound (SMILES): CC1(C)CC2(C1)N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIKey: HYSSPAFSTUTPOZ-YZTQTMAWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 560.5, ALogP 5.06, HBA 4, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: VDDKFFXCMZGFHN-YCRPNKLZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.55, ALogP 6.27, HBA 6, HBD 3, PSA 105.24, QED 0.34
Compound (SMILES): N=C1NCCN1CCc1ccc(Cl)nc1
InChIKey: PIEAMDLDSKJTAA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 224.69, ALogP 1.12, HBA 2, HBD 2, PSA 52.01, QED 0.76
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOCC2)c2sc(CO)cc2n1
InChIKey: IVMCXWURNWKEPG-LLVKDONJSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.44, ALogP 1.25, HBA 8, HBD 1, PSA 70.95, QED 0.89
Compound (SMILES): Fc1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)cc2c1
InChIKey: RDUIENCYZRNFOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 335.26, ALogP 4.75, HBA 2, HBD 2, PSA 53.7, QED 0.52
Compound (SMILES): CCOc1cc(/C=C2\Oc3cc(F)ccc3C2=O)ccc1O
InChIKey: VYUMGAYDBBSNOO-PXNMLYILSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.29, ALogP 3.55, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCCCCO
InChIKey: QRXQAHAWNPNIES-FCFZIPAHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.64, ALogP 5.94, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)cccc2F)cc1
InChIKey: JNEYBCFAVQEAHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 327.31, ALogP 2.26, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)O)C(S)Cc1ccccc1
InChIKey: WKEKGURBGWIHET-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.43, ALogP 3.43, HBA 3, HBD 2, PSA 54.37, QED 0.73
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1[N+](=O)[O-]
InChIKey: FZJIFCWNSZSYGZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 243.22, ALogP 2.18, HBA 5, HBD 1, PSA 92.09, QED 0.65
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: MIFCTDCDIAKSQG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.54, ALogP 3.7, HBA 9, HBD 2, PSA 88.09, QED 0.63
Compound (SMILES): CN(C)CCNC(=S)Nc1ccccc1Cl.O=S(=O)(O)O
InChIKey: QGWIGPXHPHRDJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 257.79, ALogP 2.6, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)cc1
InChIKey: JOYFWHLMJRQAPD-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.33, ALogP 1.46, HBA 4, HBD 2, PSA 113.05, QED 0.89
Compound (SMILES): CC(=O)[O-].Cc1nc(N(C)C(=O)Cc2ccc(-c3cccc[n+]3C)cc2)sc1S(N)(=O)=O
InChIKey: PALPVUYVWHUXSQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 417.54, ALogP 1.8, HBA 5, HBD 1, PSA 97.24, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)cc1
InChIKey: USRVMHONXWVKPD-VOTSOKGWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 670.6, ALogP 5.61, HBA 9, HBD 1, PSA 112.6, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KLVXIIIHVMAMTM-AJHZIAPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 625.54, ALogP 7.08, HBA 3, HBD 4, PSA 82.26, QED 0.18
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccccc3)nn3cc(Cl)ccc23)n1
InChIKey: KSNBGOSHJIIPSW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.8, ALogP 4.34, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): O=C(O)C(F)(F)F.[N-]=[N+]=NCCSSCCn1cc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)nn1
InChIKey: UUZUZLNDXNAKTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.09, ALogP 4.57, HBA 9, HBD 1, PSA 120.01, QED 0.1
Compound (SMILES): Cc1cncc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)c1
InChIKey: DPSHDPNZBSWBMI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): COc1cccc2nccc(Nc3ccnc(-c4nc(C)ccc4F)c3)c12
InChIKey: MUAJQIPOYKTDJF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.39, ALogP 4.89, HBA 5, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): CO[C@@H]1CC/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: YYHCPXRMXQJTKG-XJIQYQNFSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Suc-Ala-Ala-Pro-Phe-para-nitroanilide as substrate after 5 mins by spectrophotometric method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 598.74, ALogP 2.55, HBA 8, HBD 4, PSA 146.3, QED 0.39
Compound (SMILES): CCN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: AYARWOWNPUDPLY-WVLIHFOGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.54, ALogP 6.21, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): Cc1c(N2C(=O)C[C@H](O)[C@@H]2C)ccc(C#N)c1Cl
InChIKey: MICGJZAPBDCVHU-KWQFWETISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.71, ALogP 2.01, HBA 3, HBD 1, PSA 64.33, QED 0.84
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: BENOEPUDOPGLCP-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at His-tagged human RORgammaT assessed as induction of biotinylated SRC-1 peptide recruitment after 1 hr by TR-FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.54, ALogP 3.77, HBA 5, HBD 2, PSA 108.83, QED 0.62
Compound (SMILES): Cn1c(=O)c2[nH]c(N3CCN(C(=O)c4cccs4)CC3)nc2n(C)c1=O
InChIKey: KFJMDFWPTAZKEZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.43, ALogP -0.02, HBA 8, HBD 1, PSA 96.23, QED 0.68
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: OQNGITUNHHCSOA-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.35, ALogP 1.83, HBA 6, HBD 2, PSA 105.96, QED 0.9
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: WTCSNHGGDSKNJP-INIZCTEOSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 536.52, ALogP 0.69, HBA 8, HBD 3, PSA 148.59, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4C)ccn3)cc2)cc1
InChIKey: UGWXDOXBYBQDPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.59, ALogP 5.62, HBA 6, HBD 4, PSA 111.8, QED 0.19
Compound (SMILES): O=C(Nc1cccnc1)c1cc(Br)ccc1OCc1ccc(F)cc1
InChIKey: KFFOPGCTPMYPIW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.24, ALogP 4.81, HBA 3, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
InChIKey: QYDASSGXBXGRBS-CKJXQJPGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of proteasome beta5 in human MOLT4 cell lysate after 1 hr by ELISA
Measurement: IC50 = 6894 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.43, ALogP -0.45, HBA 6, HBD 4, PSA 140.89, QED 0.41
Compound (SMILES): CCN(CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: WHDUCSUAYGOQMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 590.67, ALogP 4.99, HBA 9, HBD 2, PSA 119.7, QED 0.18
Compound (SMILES): Cc1ccc2c(cnn2-c2cncc(C(C)(C)O)c2)c1
InChIKey: NWYJBFDPQBXOBW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 267.33, ALogP 2.96, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: LCOJCNYADXGHIN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.55, ALogP 5.83, HBA 4, HBD 0, PSA 48, QED 0.42
Compound (SMILES): Cc1ccccc1CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: QVZYMLHIWNRHJH-AXJLXYLLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 601.11, ALogP 4.82, HBA 9, HBD 2, PSA 104.46, QED 0.32
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)[C@@H]1c2ccccc2CCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
InChIKey: QKMDNZABGVGIAQ-JORPFSLRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.97, ALogP 3.97, HBA 7, HBD 2, PSA 121.69, QED 0.34
Compound (SMILES): CN1C(=O)[C@@H](N2CCn3nc(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: JIDXEVRQEYTTFH-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 403.44, ALogP 1.75, HBA 6, HBD 0, PSA 80.56, QED 0.67
Compound (SMILES): CNC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@]2(C)CC[C@H]1O
InChIKey: BWTZURVUBJKAIX-LEIGURAJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.6, ALogP 5.08, HBA 4, HBD 2, PSA 57.68, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cccc3ncnn23)c1
InChIKey: UZCONAIUOWNQGV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 220.24, ALogP 2.27, HBA 4, HBD 0, PSA 53.98, QED 0.63
Compound (SMILES): C=CCOc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: XTRNHUOLWFFHPQ-VMPITWQZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.32, ALogP 3.26, HBA 5, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): c1ccc(-c2ccc(CCCOCCCc3c[nH]cn3)cc2)cc1
InChIKey: CSHFHSIPMYFXHR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 320.44, ALogP 4.66, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NCC2NCCc3ccccc32)cc1
InChIKey: KJYQFHHIRGUKJA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 296.37, ALogP 2.31, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1
InChIKey: DKBKARWSUVAFMQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 315.35, ALogP 2.32, HBA 4, HBD 2, PSA 99.06, QED 0.9
Compound (SMILES): Cc1cc(OCCCn2c(C(N)=O)cc3ccc(OCc4ccccc4C(=O)O)cc32)cc(C)c1Cl
InChIKey: VUDNYXCCWOOPAN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 506.99, ALogP 5.76, HBA 5, HBD 2, PSA 103.78, QED 0.27
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCCCc2ccccc2)C1
InChIKey: FEPLZHWENCAUEC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 1227.4 nM (pChEMBL 5.909999847412109)
Descriptors: MW 423.56, ALogP 3, HBA 6, HBD 1, PSA 57.42, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HZPDHXFCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: HSFPZMRAUNIRNW-HBZIHMIASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3449.88
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cnc2cc(F)ccc2c1-c1ccc(Cl)cc1
InChIKey: LDYYLSZINRPCHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.85, ALogP 5.67, HBA 3, HBD 0, PSA 47.03, QED 0.41
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3c[nH]c4ccccc34)n2)nc1C1(c2ccccc2)CC1
InChIKey: DSAKLJIMKNEYQI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.48, ALogP 4.08, HBA 6, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(-c3ccc4[nH]ccc4c3)cnc2N)cn1
InChIKey: DABCHBCAODJTML-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.34, ALogP 3.21, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): N#CN1CCN(c2cccc3ncnn23)CC1
InChIKey: BTGQGTQMHPRCBE-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 228.26, ALogP 0.33, HBA 6, HBD 0, PSA 60.46, QED 0.66
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(Cl)cc1
InChIKey: CAMQOPRFLNGXAS-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDMX (1 to 134 residues) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 527.46, ALogP 5.89, HBA 7, HBD 2, PSA 97.72, QED 0.28
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3ccc(Cl)s3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: OWYXRTXSAXDLSV-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 478.93, ALogP 6.15, HBA 5, HBD 2, PSA 87.72, QED 0.47
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: PJDVSMOELGRDAV-YKORCUBHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 940.12, ALogP 4.72, HBA 7, HBD 6, PSA 201.49, QED 0.1
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccccc4O)cc3n2)C[C@H](C)O1
InChIKey: IPJAFJNXEKNDFO-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.51, HBA 8, HBD 1, PSA 70.95, QED 0.69
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(Cc2ccc(OC(C)C(=O)O)cc2)cc1
InChIKey: YDYDOQPEPIKOKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpa LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.5, ALogP 5.67, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: UYKRLVOVLULTHW-IBGZPJMESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.45, ALogP 4.83, HBA 5, HBD 3, PSA 95.34, QED 0.38
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C1(C(C#N)=C(N)N2CC(C)(C)CNC2=C1[N+](=O)[O-])c1ccccc1-3
InChIKey: XGHROOZLNALGLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.54, ALogP 3.6, HBA 8, HBD 2, PSA 134, QED 0.4
Compound (SMILES): Cc1ccc(OCC(=O)N(C)Cc2cccs2)cc1
InChIKey: OGHNCTXZHWGXKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 275.37, ALogP 3.09, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1cccc(C(F)(F)F)c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: VUEKOSJDMYREQH-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1148.2 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1257.4
Compound (SMILES): CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](Cl)CC3=CC[C@]12O
InChIKey: WOTYWSQOBRSCEQ-UXGQNDOZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) expressed in human AD293 cells assessed as inhibition of LPS/ATP-stimulated TLR4/NF-kB signaling pathway after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 509.08, ALogP 4.23, HBA 6, HBD 3, PSA 104.06, QED 0.23
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: MOKJARNULUKWDZ-QFIPXVFZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.45, ALogP 3.93, HBA 4, HBD 2, PSA 109.54, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc(Cl)c(Cl)c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WYDMIAFGSPGTCA-FLHMFJQJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1244.26
Compound (SMILES): c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: RZOADIXHLRCHRK-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
InChIKey: SYHMYZCWRIEYOI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.44, ALogP 3.22, HBA 4, HBD 2, PSA 54.18, QED 0.68
Compound (SMILES): CCCC(C)NC(=O)c1cc2ccccc2[nH]1
InChIKey: JAFACKKVLLVPAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.31, ALogP 3.09, HBA 1, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1
InChIKey: NNBNTVQDBZQPFA-KJOHCHSBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.44, ALogP 3.15, HBA 6, HBD 3, PSA 94.14, QED 0.63
Compound (SMILES): CCC1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
InChIKey: SNANFQWFSNYTEC-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 461.54, ALogP 3.81, HBA 5, HBD 3, PSA 108.13, QED 0.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C[C@@H](C(=O)NCCCC(=O)NO)NC1=O
InChIKey: KEGNHRHLBGEVRZ-FPXQBCRKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.58, ALogP -1.6, HBA 7, HBD 5, PSA 177.25, QED 0.16
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(nc5c4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: QFUYKCHVWLKKJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 497.56, ALogP 2.81, HBA 9, HBD 2, PSA 118.17, QED 0.44
Compound (SMILES): CCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: SEXPETNWHMVOEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 416.53, ALogP 2.62, HBA 6, HBD 1, PSA 106.25, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(CCOC)CCOC)cc3)ncc2Cl)c1
InChIKey: UZAPULSXLGURKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 497, ALogP 4.84, HBA 8, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccc4N4CCOCC4)cc3)c12
InChIKey: FXBQRSRNAXVLTL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 6438 nM (pChEMBL 5.190000057220459)
Descriptors: MW 428.5, ALogP 4.41, HBA 5, HBD 3, PSA 95.17, QED 0.45
Compound (SMILES): CON(C)C(=O)CNC(=O)Nc1ccc2cnccc2c1
InChIKey: RUVLLYVFZJRTLB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 288.31, ALogP 1.38, HBA 4, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FRAARXHCEYBPNC-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 599.84, ALogP 2.89, HBA 8, HBD 4, PSA 105.5, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C3CCC3)ccn2)c1
InChIKey: PNBWTGHSYHDHRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 435.55, ALogP 5.34, HBA 6, HBD 3, PSA 91.93, QED 0.33
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: RPOUYGHOBYCUHS-KOSHJBKYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.69, ALogP 3.98, HBA 10, HBD 1, PSA 100.88, QED 0.36
Compound (SMILES): N#Cc1ccc(N2CCNCC2c2ccccc2)nc1-n1c(=O)[nH]c2ncccc21
InChIKey: XLTZWPUALABMJN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 397.44, ALogP 2.13, HBA 7, HBD 2, PSA 102.63, QED 0.55
Compound (SMILES): N#C/N=C(/Nc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZDPUOHUZUSEUCC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 294.4, ALogP 3.49, HBA 2, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): O=C(NCCc1cccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5cccs5)cnc34)cccc2c1
InChIKey: ZXYPACVVZOCLGB-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 626.85, ALogP 7.65, HBA 8, HBD 2, PSA 83.98, QED 0.14
Compound (SMILES): Cc1c(-c2ccncc2)c[nH]c1C(N)=O
InChIKey: MJQYFYSOJQOQNT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 201.23, ALogP 1.48, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): Nc1c([S+]([O-])CCCO)sc2nc(-c3cccs3)cc(-c3ccccc3)c12
InChIKey: JPNJHZVSNGCECQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.58, ALogP 4.76, HBA 6, HBD 2, PSA 82.2, QED 0.45
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CC(=O)N2CCCC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](OC(=O)N3CC(O)C3)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: VQYNEFOMRQDJRO-QVINUBPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 974.2, ALogP 3.9, HBA 15, HBD 3, PSA 228.21, QED 0.18
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(CC(F)(F)F)CC3)nc12
InChIKey: DNTOQLUATWVLNE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 369.35, ALogP 1.42, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccc(Cl)c4)c(F)cc3F)cc1CC2
InChIKey: HWSCSIOLBBXUEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 545.97, ALogP 6.3, HBA 4, HBD 3, PSA 87.3, QED 0.27
Compound (SMILES): CN(Cc1cc(F)cc(F)c1F)C(=O)C1(C)CC1
InChIKey: RZDXPHREJSKVBA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP 2.86, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21
InChIKey: JWKONLKXWPCOJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 461.91, ALogP 2.88, HBA 6, HBD 0, PSA 91.46, QED 0.6
Compound (SMILES): CC(=O)CC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IKTIICXOCJAHAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.44, ALogP 3.01, HBA 4, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: JHTBTEIFMMNGFR-HWWMJZAVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1664.9
Compound (SMILES): CCOC(=O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: GQKMHHYTBOAOQI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.44, ALogP 2.58, HBA 6, HBD 2, PSA 110.38, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2C(=O)N(C)C
InChIKey: FWPLGZMQIQEXSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 144.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 232.24, ALogP 1.21, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)nc1
InChIKey: LEEQPBKUBIMCLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: CHO-based cAMP assay (human)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.39, ALogP 4.22, HBA 4, HBD 1, PSA 68.87, QED 0.74