lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: UEJBWZOJPCFIOO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 613.11, ALogP 7.34, HBA 5, HBD 2, PSA 64.68, QED 0.23
Compound (SMILES): Cc1nn(-c2cncc(C(C)(C)O)c2)c2ccccc12
InChIKey: BGBQXEJJHWCXMW-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 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 267.33, ALogP 2.96, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(N3CCOCC3)C2)[nH]n1
InChIKey: HSHLWZKCMSCSMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.38, ALogP 1.08, HBA 4, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1cccnn1
InChIKey: XXLZMJLFLDTSHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 300.37, ALogP 4.18, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Mus musculus
UniProt: P0C5J4
Assay: Agonist activity at mouse GPR52
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RHWTYMNVPRIKLZ-PDLUNHRISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.6, ALogP 4.37, HBA 5, HBD 2, PSA 93.73, QED 0.28
Compound (SMILES): CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: WTLICOBBFYZTAF-LVIOGHJBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 742.83, ALogP 0.35, HBA 8, HBD 8, PSA 247.35, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCOCC3)ncn2)CC1
InChIKey: ILBXHJGISUJQNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 603.04, ALogP 5.12, HBA 7, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)nc(OC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: NRKNORNPWNVMFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.65, ALogP 4.52, HBA 9, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: RZOMTAPFIYLQIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminally GST-tagged EGFR L858R/T790M/C797S triple mutant expressed in baculovirus in Sf9 insect cells preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.53, ALogP 6.55, HBA 3, HBD 3, PSA 83.38, QED 0.27
Compound (SMILES): O=C(CCC#Cc1ccc(O)cc1Cl)NC1=C(C(=O)O)CCCC1
InChIKey: SHTLFPHNBFSPOG-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.8, ALogP 3.21, HBA 3, HBD 3, PSA 86.63, QED 0.73
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: XLGXHAZZBBZHCL-NTCAYCPXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.67, ALogP 4.96, HBA 6, HBD 0, PSA 50.08, QED 0.28
Compound (SMILES): COc1cc(C(N)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: ADINGBRUPHABQB-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 363.26, ALogP 0.34, HBA 8, HBD 5, PSA 199.24, QED 0.24
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCC)cc3)c2c1N
InChIKey: CFSQBKNRRRVQPN-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 513.71, ALogP 5.4, HBA 7, HBD 3, PSA 115.99, QED 0.26
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: KBGMXESJOYRYTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 448.53, ALogP 4.77, HBA 6, HBD 1, PSA 75.42, QED 0.4
Compound (SMILES): O=Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C=O)cc34)c2c1
InChIKey: VNQWPZZDFSSITR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 3.87, HBA 2, HBD 2, PSA 65.72, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: XWJOKKXDMHSILW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 384.44, ALogP 3.41, HBA 5, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SVUZBYDIXUMDGY-LGNRGEMCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 2561.06
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1F
InChIKey: FSZMUTUWUTYKLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 594.5, ALogP 6.09, HBA 3, HBD 1, PSA 100.48, QED 0.22
Compound (SMILES): O=S(=O)(c1cccc(Nc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)c1)N1CCOCC1
InChIKey: KANLFVLXCQSRDA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in mouse L929 cells by patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.61, ALogP 4.52, HBA 8, HBD 1, PSA 110.2, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(-c3ccccc3)cc1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: UALBQNOQMYEIAK-WBCKFURZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 733.89, ALogP 8.06, HBA 6, HBD 2, PSA 106.5, QED 0.13
Compound (SMILES): Fc1cccc(Nc2nc(-c3cccnc3)nc3ncccc23)c1
InChIKey: OWTAHAHHZYKFEQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 317.33, ALogP 3.97, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CC3CCCC3)c3c(N)ncnc32)C1
InChIKey: VPZUDGJDZWMPDC-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.45, ALogP 2.3, HBA 6, HBD 1, PSA 89.93, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCN2CCCCC2)cc1
InChIKey: NJJAMEFAQAHPGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 518.75, ALogP 6.55, HBA 5, HBD 0, PSA 50.6, QED 0.23
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CNCC[C@@H]2O)c2cc(-c3ccccc3)sc12
InChIKey: ZZJBCGMTQHRATH-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.46, ALogP 2.2, HBA 6, HBD 4, PSA 100.27, QED 0.57
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCC1CCNCC1
InChIKey: ACLVPSMFUAIKLK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.66, ALogP 4.13, HBA 6, HBD 3, PSA 72.37, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CC(=O)O)cc3)ccc12
InChIKey: LWMUYLJBRJJZLV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 343.39, ALogP 4.02, HBA 4, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: RAFDCMBISGTRKN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.46, ALogP 3.8, HBA 5, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): N#CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1
InChIKey: QEDBDZYQLPHVAM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.45, ALogP 2.86, HBA 3, HBD 1, PSA 64.33, QED 0.89
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCn3cnnn3)c2)nc(C(F)(F)F)c1
InChIKey: ALSBOXSZNBMSCR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 407.36, ALogP 1.77, HBA 8, HBD 2, PSA 120.84, QED 0.61
Compound (SMILES): Cc1ccccc1Nc1ncnc2cc(NC(=O)CCCCCCC(=O)NO)sc12
InChIKey: DFCKIDWUCNZKQX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 98.79 nM (pChEMBL 7)
Descriptors: MW 427.53, ALogP 4.53, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): N[C@@H](CCP(=O)(O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: ZJMMIQORYZRSFH-QMMMGPOBSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.22, ALogP 0.87, HBA 6, HBD 4, PSA 163.99, QED 0.33
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1C[C@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-DHIUTWEWSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: GQXHZLUUXHPIAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 475.33, ALogP 5.25, HBA 7, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2cc(Cl)ccc21
InChIKey: ZYDXDOJLAALCSU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 309.71, ALogP 3.27, HBA 3, HBD 1, PSA 67, QED 0.65
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc(F)c(Cl)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: OFIUQGXBRDYVBY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.8, ALogP 3.49, HBA 5, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): NC(=O)Cn1cc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c2n1
InChIKey: AGQLXXKLYMUUBJ-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.36, ALogP 3, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): CN(C(=O)/C=C/c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UCOLCHXRQIESMZ-OGCUDJHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0222 nM (pChEMBL 10.649999618530273)
Descriptors: MW 502.61, ALogP 2.99, HBA 6, HBD 3, PSA 93.47, QED 0.54
Compound (SMILES): Oc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: CPOWZEVSMULVMR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 251.29, ALogP 2.95, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccccc1
InChIKey: SVPOUEVAPNKQTN-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 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 219.33, ALogP 3.08, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1sc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: DFBAJMHPAOQEHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 365.5, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)C[C@H]4C)cn3)n2)s1
InChIKey: ZTRZRVOBPDZZDL-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 560.63, ALogP 5.18, HBA 10, HBD 1, PSA 100.03, QED 0.36
Compound (SMILES): CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)OC1(C)C
InChIKey: KHEPBWVZKOHFEI-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 500.28
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3
InChIKey: AYLLCQPKGAMNHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 94.72 nM (pChEMBL 7.019999980926514)
Descriptors: MW 575.11, ALogP 7.03, HBA 7, HBD 2, PSA 94.6, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#CCN4CCCC4)c3)nc2n(CCC)c1=O
InChIKey: JPFVRGSQXAUSSY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.52, ALogP 1.67, HBA 8, HBD 1, PSA 93.74, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1cccs1
InChIKey: NGCYWJLJMSTZKR-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 396.48, ALogP 5.38, HBA 5, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1OC2
InChIKey: STHABIWZJKRKDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells SPR analysis
Measurement: Kd = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 561.59, ALogP 4.09, HBA 8, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2[Se][Se]c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JMHGQKYPTKBXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 650.54
Compound (SMILES): COCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: JPACVVQGZVASKX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.5, ALogP 2.24, HBA 8, HBD 1, PSA 71.98, QED 0.74
Compound (SMILES): Cc1cc(-c2ccccc2Oc2ccccc2)c[nH]c1=O
InChIKey: ZQYOXBNCDYICCV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400-mediated transcriptional repression after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 277.32, ALogP 4.14, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cn2)n1
InChIKey: RZCMTDYOBWWFIA-ZDUSSCGKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 439.43, ALogP 2.14, HBA 9, HBD 0, PSA 107.51, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(NCc3nnc(-c4ccncc4)[nH]3)c2)cc1
InChIKey: PNLQOSABVUZYHX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.47, ALogP 3.42, HBA 6, HBD 3, PSA 104.82, QED 0.41
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: BDRDKDJERFXQSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 341.76, ALogP 3.27, HBA 6, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): O=C(CNc1ccnc2cc(Cl)ccc12)N1CCOCC1
InChIKey: HZAWFBMWULVFBQ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 305.76, ALogP 2.16, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCO1
InChIKey: CUVZGGCTBOIZBH-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells after 90 mins by Western blot analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 365.44, ALogP 3.18, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ncc(Cl)c12
InChIKey: ICXQHMRMBVPXKN-SNVBAGLBSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.3, ALogP 2.7, HBA 9, HBD 2, PSA 127.99, QED 0.48
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)N1c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: RFHOQCMMWUPIIF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 27960 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.78, ALogP 4.4, HBA 4, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(N3C[C@H]4[C@@H](CS[C@]5(C(=O)Nc6cccc(Br)c65)[C@@H]4c4ccc(Br)cc4)CC3=O)cc2)CC1
InChIKey: VTRVIEZWXXGRGT-IJIQORNZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 696.51, ALogP 6.31, HBA 5, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)c1cc2sccc2[nH]1
InChIKey: BMPSEPMANIQTMC-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.3, ALogP 3.48, HBA 2, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CCCCCCCn1nnc2ccccc21
InChIKey: RVDZIFNXDDHTNX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 59230 nM (pChEMBL 4.230000019073486)
Descriptors: MW 217.32, ALogP 3.4, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: HNLMQCAPDINMPI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.64, ALogP 5.68, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): CCn1cc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c2n1
InChIKey: BRZWIZLQTWSFTJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 361.42, ALogP 5.01, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: VZBPTZZTCBNBOZ-VJXVFPJBSA-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.41, ALogP -0.16, HBA 10, HBD 8, PSA 188.14, QED 0.28
Compound (SMILES): COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1
InChIKey: WYDCZDVAVPUFHN-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.59, ALogP 3.23, HBA 10, HBD 3, PSA 118.59, QED 0.18
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O
InChIKey: ZANAAVXGSNLYBQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.42, ALogP 4.45, HBA 4, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1.Cl.Cl
InChIKey: FTTVULJNBJHIGM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.38, ALogP 4.53, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCCCC(=O)O)cc32)cc(C)c1Cl
InChIKey: OGEXMAKQVKCGHB-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 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.92, ALogP 5.62, HBA 4, HBD 1, PSA 60.69, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C(C)(C)C)ccn2)c1
InChIKey: HBUKEWHDZXYDKQ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.57, ALogP 5.37, HBA 6, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): COc1cc(-n2c(-c3cccs3)cc(/C=C3\SC(=O)NC3=O)c2-c2cccs2)ccc1-c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: BBDJFYLWIIYIPJ-VIKGVABRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 667.82, ALogP 8.26, HBA 10, HBD 2, PSA 106.5, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCN4CCC(N5C(=O)c6ccccc6NC5c5ccccc5F)CC4)nc(C)c3c2C)cc1
InChIKey: OXOLNDYXTYKMCE-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 619.75, ALogP 5.77, HBA 8, HBD 1, PSA 88.29, QED 0.25
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIKey: GLXOAGUUYVCIFE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 464.49, ALogP 4.28, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: LHFKUKGBUIOAFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): C=C1CCC[C@H](C)OC(=O)c2c(O)cc(OC)cc2CCC[C@H](O)[C@@H]1O
InChIKey: WFYDVYFRPGLANI-IYJAJMOOSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.44, ALogP 2.73, HBA 6, HBD 3, PSA 96.22, QED 0.52
Compound (SMILES): N#Cc1ncc(F)c(N(CCCc2noc(-c3ccccc3)n2)Cc2ccc3c(c2)OCO3)n1
InChIKey: MUQOSRPEFUCBOX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.45, ALogP 3.91, HBA 9, HBD 0, PSA 110.19, QED 0.39
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: YEXPCMHCZYAHCM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 409.48, ALogP 4.29, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(-c4ccc(F)c(F)c4)ccc23)cc1F
InChIKey: ULKXMRSVFAZCMY-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.31, ALogP 5.53, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Cc1c(C(=O)NN2CCCC(O)C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: ZWHNUVFVIIUOBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 621.47, ALogP 4.92, HBA 8, HBD 2, PSA 113.76, QED 0.34
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN
InChIKey: KJYIYOZUICFNIU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 377.51, ALogP 2.3, HBA 6, HBD 3, PSA 86.36, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nccn(-c3cccc(F)c3)c2=O)cc1
InChIKey: ZXIYOPSGVFNYTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.42, ALogP 1.67, HBA 6, HBD 2, PSA 107.08, QED 0.67
Compound (SMILES): CCN1CCN(c2cc(Nc3n[nH]c(C)c3C)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIKey: QCKJYAUNGNUTEK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 492.65, ALogP 4.2, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DVWBHLMOMYEMGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 441.48, ALogP 4.32, HBA 5, HBD 1, PSA 85.61, QED 0.25
Compound (SMILES): CCN1CCN(c2ccccc2)CC1
InChIKey: QUFYPJILXRCKSB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response administered for 12 secs followed by washout period for 181 secs by voltage clamp technique
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 190.29, ALogP 1.83, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SNPVWGSODOVXIF-DTHCQXTISA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 2129.58
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2C[C@@H](F)C3)cc1F
InChIKey: CYADIXZUNKDWSB-APPDUMDISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 448.95, ALogP 3.72, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): COCCN1CCc2c(cc(-c3ccnc(NC4CCOCC4)n3)n2C)C1=O
InChIKey: IYQJTXLMTJOORF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 1.72, HBA 7, HBD 1, PSA 81.51, QED 0.82
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N(C)C
InChIKey: YJMSDQWGAHXQSN-GGAORHGYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.54, ALogP 3.67, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC(CN)CC3)nn2-c2ccc(C#N)cc2)on1
InChIKey: HNWFBWVJCLEFGW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.47, ALogP 2.43, HBA 8, HBD 1, PSA 123.2, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: JRJWAARCOBEVOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.64, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: ALGJGJHWNSFSSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.53, ALogP 5.45, HBA 5, HBD 3, PSA 101.29, QED 0.34
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: HHCOJLNHWQAODR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 709.67, ALogP 9.5, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)CC2)ncn1
InChIKey: GCTBZZAFRFMMGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489.89, ALogP 5.11, HBA 5, HBD 3, PSA 96.01, QED 0.45
Compound (SMILES): COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1OC
InChIKey: BYUNDDWWTVDUPX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 408.46, ALogP 1.41, HBA 9, HBD 1, PSA 94.4, QED 0.68
Compound (SMILES): CCCCCCn1c(C)cc(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: SHXRDJCNPNTNAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 1.81, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): CCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: RFUQLFBHFCHDRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.66, ALogP 4.37, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: NHPZKKKSCYVHAN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 563.67, ALogP 5.95, HBA 7, HBD 0, PSA 70.81, QED 0.29