lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(NC3CC3)n2)cn1)NO
InChIKey: JRQZWNGXFUQYOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.88, ALogP 3.1, HBA 8, HBD 4, PSA 116.99, QED 0.26
Compound (SMILES): COc1ccc(CN2CCC(O)CC2)cc1-c1cccc(Cl)c1
InChIKey: MQYCEDWXZDBANO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.84, ALogP 3.97, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIKey: IEUKCRRKSPPPBR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.57, ALogP 4.35, HBA 8, HBD 2, PSA 101.28, QED 0.33
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3OC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: XBAGEJJGCQFWRR-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 518.98, ALogP 5.31, HBA 6, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1coc2ccccc12
InChIKey: OWYGBCDGAWXBBK-NWLBSPLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NCc2ccccc2)c1
InChIKey: USDBLESFYQSNAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 500.64, ALogP 4.84, HBA 4, HBD 3, PSA 104.53, QED 0.24
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NC3CCCCC3)c2c1
InChIKey: UFZPTMQVOBMVLG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 32610 nM (pChEMBL 4.489999771118164)
Descriptors: MW 488.59, ALogP 5.78, HBA 8, HBD 1, PSA 86.34, QED 0.25
Compound (SMILES): CCC(=O)Nc1nc(CC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)[nH]1
InChIKey: RUQMTZKGWWZPDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 4.19, HBA 6, HBD 2, PSA 106.08, QED 0.44
Compound (SMILES): Cc1c(C2(C(F)(F)F)CC2)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(NCC(C)(C)C(=O)O)c1Cl
InChIKey: GMUBBGHCRSLTDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISA
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 550.79, ALogP 7.52, HBA 5, HBD 2, PSA 80.29, QED 0.32
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C)C1=O
InChIKey: KWGMWXOXBSQMQZ-DHWZQCMPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 2605.11
Compound (SMILES): COC(=O)CCCCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1
InChIKey: VOVXWILIVAVCBU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 430.53, ALogP 3.35, HBA 8, HBD 1, PSA 101.32, QED 0.45
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CCO)n([C@H]3CCCNC3)c2n1
InChIKey: PKGOHWVMPQTAGB-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 367.24, ALogP 1.71, HBA 5, HBD 3, PSA 93.17, QED 0.7
Compound (SMILES): C[C@H](C/C=C(/C=O)c1ccccc1)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: WDOIXPZMUZZSCH-JOYOQDDWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 502.74, ALogP 7.58, HBA 3, HBD 1, PSA 54.37, QED 0.26
Compound (SMILES): Cc1cc(OCC(=O)NN)cc(C)c1Cl
InChIKey: IESQBZMQMDXTCE-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 228.68, ALogP 1.33, HBA 3, HBD 2, PSA 64.35, QED 0.47
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccn1
InChIKey: IGYIJLMSSQSKHF-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by absorbance detection assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.48, ALogP 1.56, HBA 6, HBD 3, PSA 114.87, QED 0.34
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: PBBMLLZQUIUGIV-CCZHJBKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 840.97, ALogP 7.07, HBA 11, HBD 1, PSA 163.84, QED 0.08
Compound (SMILES): O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: XCHAHCFQRAOMHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.64, ALogP 4.11, HBA 6, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): CN1CC(CO)CC1=O
InChIKey: AEJLDXOAORTQER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 BD1 (49 to 170 residues) (unknown origin) using streptavidin-D2 biotinylated tetra-acetylated histone H4 peptide as substrate after 1.5 hrs by FRET assay
Measurement: IC50 = 4110000 nM (pChEMBL 2.390000104904175)
Descriptors: MW 129.16, ALogP -0.54, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc(C(=O)O)c2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: SGOQQTASULTRJU-QKYBYQKWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 510.52, ALogP -0.25, HBA 9, HBD 6, PSA 191.72, QED 0.28
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(O)cnc34)c(N3CCOCC3)cc2O1
InChIKey: TYPHJDRKQAXQMZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 409.45, ALogP 2.24, HBA 8, HBD 2, PSA 101.22, QED 0.68
Compound (SMILES): Cc1nc(N)ncc1C(C)Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(F)c1O
InChIKey: ONCDBFYQVXRZHR-CHHVJCJISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 503.35, ALogP 4.84, HBA 8, HBD 2, PSA 111.22, QED 0.49
Compound (SMILES): COC1(CCN2CC3(CCC(c4cccs4)(N(C)C)CC3)CC2=O)CCC1
InChIKey: BOHJKGADBUZLAU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 390.59, ALogP 4.26, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): N#CN1CCC(CC(=O)Nc2cc(-c3ccccc3)no2)C1
InChIKey: MWXORCURPAWGGU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.33, ALogP 2.47, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: LOCKUJOLDSYYKZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.38, ALogP 2.37, HBA 3, HBD 1, PSA 49.57, QED 0.89
Compound (SMILES): COc1ccccc1/C=C/c1ccc(=O)n(-c2ccccc2)n1
InChIKey: BNBRVZAGWCMHBD-VAWYXSNFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 304.35, ALogP 3.41, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1
InChIKey: BJCAPTHZPNMRMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 390.34, ALogP 3.76, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): NC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: UZDAADDQDYMFTO-BBBNYMBOSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.35, ALogP -3.65, HBA 12, HBD 5, PSA 231.79, QED 0.33
Compound (SMILES): Cc1cc(O)c(C(=O)N2CCC3(CCC3)C2)c(F)c1
InChIKey: XXQXXXSFJIBRCI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.31, ALogP 2.86, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(-c3nccs3)n[nH]c2c1
InChIKey: ZULFKUINRYIZQT-NTEUORMPSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 344.4, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCCN1CCN(c2ccc(I)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: WZQJLWDEOYLHHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 555.46, ALogP 4.33, HBA 4, HBD 2, PSA 50.85, QED 0.32
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QELHFWJQCDDNQW-CQAYMILNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 814, ALogP 3.35, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1ccc(Br)cc1
InChIKey: QDOLOUVMIBKVPE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 420.31, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CN1CCN(NC(=O)[S-])CC1.[Na+]
InChIKey: VLCZIWNQNGRILG-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 175.26, ALogP -0.21, HBA 3, HBD 2, PSA 35.58, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2c(F)cccc12
InChIKey: YWKQWQPXUJFBNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.83, ALogP 5.66, HBA 3, HBD 1, PSA 59.3, QED 0.44
Compound (SMILES): COc1ccc(-n2ccc3cnc(N)nc32)cc1C#CC(C)(O)c1nccs1
InChIKey: XQCICGWNWIQWMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.46, ALogP 2.73, HBA 8, HBD 2, PSA 99.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NSC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YPIQNQWJOBKIHM-QYOLMBQDSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 3620.23
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(CCN6CCOCC6)cc5)CC4)cn3)nccc12
InChIKey: NLYFSJWBMSCWSU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.65, ALogP 2.8, HBA 8, HBD 1, PSA 92.17, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1
InChIKey: CZPMXORQGHUMKF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 384.5, ALogP 3.73, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1CC[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: BNBNRRZULRWOQK-GIKUPPRISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.68, ALogP 5.55, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(C)cc1)CCC2
InChIKey: CMIPTRNHBKCQEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.5, ALogP 3.68, HBA 5, HBD 1, PSA 78.13, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(c1ccncc1)c1ccc2cccnc2c1O
InChIKey: JHFVJKJAKNOTNA-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.44, ALogP 4.56, HBA 4, HBD 1, PSA 49.25, QED 0.57
Compound (SMILES): Cc1ncc(-c2nc3c(-c4ccc5c(c4)C4(CCCN4S(C)(=O)=O)C(=O)N5)ncnc3n2C)cn1
InChIKey: HDDWLDVRUZYVNI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 60 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490.55, ALogP 2, HBA 9, HBD 1, PSA 135.86, QED 0.46
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: AHSRRWSBOAOEPQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 416.45, ALogP 1.95, HBA 9, HBD 3, PSA 118.24, QED 0.44
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
InChIKey: GKEVLRUIWRFAPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.99, ALogP 3.85, HBA 4, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): COc1ccc(NCc2ccc(OC)c(-c3cccc(Cl)c3)c2)cc1
InChIKey: YPHCBOOVOVVYEG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.85, ALogP 5.64, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: ZYCIVYQASFLEGG-GCTQOAMUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1795.12
Compound (SMILES): COc1cc2c(cc1Cl)cc(C(=O)N[C@H](C)c1ccc(C(=O)O)cc1)n2C
InChIKey: XARNOSORIJTGOS-LLVKDONJSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 386.84, ALogP 4.03, HBA 4, HBD 2, PSA 80.56, QED 0.69
Compound (SMILES): COc1cc(N2CCN(C3CC4CC(Oc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)CC4C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIKey: MCJHCDFQOSUXRR-ZIOAPHDFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 798.96, ALogP 6.92, HBA 8, HBD 2, PSA 111.65, QED 0.19
Compound (SMILES): NC(=O)CNC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: MCLLJPAMZQZBCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 392.42, ALogP 0.6, HBA 6, HBD 4, PSA 145.13, QED 0.47
Compound (SMILES): O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
InChIKey: NLHGPDUHURNAHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.52, ALogP 4.23, HBA 8, HBD 2, PSA 116.07, QED 0.37
Compound (SMILES): COc1nc(N)nc2c1ncn2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OQSGEJIMWKWZHZ-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 626.7, ALogP 1.76, HBA 12, HBD 3, PSA 208.7, QED 0.14
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(Cl)cc(N(C)CCO)cc23)CC1
InChIKey: ANBQSYOMPVETOT-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.01, ALogP 4.98, HBA 6, HBD 1, PSA 61.72, QED 0.53
Compound (SMILES): CC(C)Oc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: XUMKYAVJJZYABR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 400.45, ALogP 2.6, HBA 6, HBD 1, PSA 73.46, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C(C)C2CCOCC2)cn(C)c1=O
InChIKey: VWXSUJYWCXZAIC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.45, ALogP 3.7, HBA 5, HBD 0, PSA 49.05, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
InChIKey: OEAJFZCAPQQYPH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.54, ALogP 4.69, HBA 6, HBD 2, PSA 112.74, QED 0.49
Compound (SMILES): CNC[C@H]1CCCC[C@]1(O)c1cccc(OC)c1
InChIKey: VUMQHLSPUAFKKK-HIFRSBDPSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 55750 nM (pChEMBL 4.25)
Descriptors: MW 249.35, ALogP 2.29, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CC(=O)O)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: MFDYBTCPKCGNLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.45, ALogP 1.4, HBA 6, HBD 2, PSA 109.84, QED 0.71
Compound (SMILES): O=C1CCC(Nc2ccccc2N2CCOCC2)C(=O)N1
InChIKey: WBYAHIPMCICAIV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of (-)-thalidomide-alexa fluor/pomalidomide-fluorescein conjugated probe from DDBI fused CRBN (unknown origin) measured after 60 mins by fluorescence polarization assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 0.74, HBA 5, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: YIIZCQFMJOYOLC-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.86, ALogP 4.52, HBA 4, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1
InChIKey: UCMFOUWQAZOOJZ-SWHMAYCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.57, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc(C(=O)OCc3ccccc3)c2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: NEMFTMUKEIIBKY-IOLXHVLYSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 600.65, ALogP 1.4, HBA 10, HBD 5, PSA 180.72, QED 0.21
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: XERVLTBNYNVBBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Patch clamp assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.33, ALogP 2.49, HBA 4, HBD 1, PSA 90.27, QED 0.66
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RSMWBOGKPNNWGN-ZDUSSCGKSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.93, ALogP 3.15, HBA 7, HBD 3, PSA 119.83, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](C#Cc2ccc3c(c2)C(=O)NCC3)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: VILVXMKQAHXFCZ-LPDXSLNXSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 535.56, ALogP -0.44, HBA 11, HBD 6, PSA 211.73, QED 0.21
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCC(=O)O)cc(F)c13)[nH]c2=O
InChIKey: VYEHWPWLVNLHOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 471.49, ALogP 1.27, HBA 7, HBD 2, PSA 119.07, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)ccc2N2CCCCC2)ccc1C
InChIKey: BUXDVRKYYXZOPJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 307.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 555.73, ALogP 5.97, HBA 8, HBD 2, PSA 85.86, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIKey: YQOZDAYFNOUKMV-MJTWZYIFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 862.94, ALogP 7.44, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(Br)ccc2n1CC(=O)NC1CC1
InChIKey: QCNMCJYNIRVNST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 420.35, ALogP 2.87, HBA 4, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): O=C(/C=C/C=C/C(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: HJXUJENNGOAAKE-ZPUQHVIOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 3297 nM (pChEMBL 5.480000019073486)
Descriptors: MW 404
Compound (SMILES): O=C(CSc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12
InChIKey: IOFHZPVEQXTSQW-BXUZGUMPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP -0.1, HBA 7, HBD 3, PSA 119.83, QED 0.46
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NCc3ccc(C#N)cc3)c2c1
InChIKey: BMGHRHTXLKTBEC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 65080 nM (pChEMBL 4.190000057220459)
Descriptors: MW 521.58, ALogP 5.52, HBA 9, HBD 1, PSA 110.13, QED 0.2
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1
InChIKey: FIUSRGZLXLBTQF-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 6287 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.33, ALogP 2.53, HBA 4, HBD 0, PSA 56.26, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F
InChIKey: YKHHDEYSBUSNCJ-GIWBLDEGSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.41, ALogP 4.83, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): OB1Oc2cc(O)ccc2C=C1c1cc(O)cc(O)c1
InChIKey: GRKDPSIDQPUGKC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation of amyloid beta (1 to 42) (unknown origin) after 48 hrs by thioflavin T-based fluorescence method
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 270.05
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIKey: XUAVQMWIVICCIW-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.36, ALogP 3.78, HBA 3, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1
InChIKey: WLAFBYGAHKPYGK-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 423.52, ALogP 5.85, HBA 4, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cnnn3)c2)[nH]1
InChIKey: BUQGASOBUGNCMC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.4, ALogP 2.6, HBA 7, HBD 2, PSA 114.27, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JBUSJKVRBFJLFQ-RWMOONHHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1633.86
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5F)CC4)cc3)[nH]c2c1=O
InChIKey: ICAMOHUUQRITEF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1F)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: HDQAEEBRPKEDNV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 184.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 360.43, ALogP 4.98, HBA 2, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): COc1ccc(C(C)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: CSDLJNYWBJSPFY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 331.42, ALogP 2.52, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: WLZJPWTZSKWVGS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KJVZGQGWRMOELF-NDZZTSIMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated N-terminal His6-tagged recombinant KRAS G12C mutant (unknown origin) by BLI method
Measurement: Kd = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 2302.62
Compound (SMILES): CC(C)c1nc(C[S+]([O-])C(c2ccccc2)c2ccccc2)cs1
InChIKey: OVVMBKIENZTDGC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 355.53, ALogP 5.3, HBA 3, HBD 0, PSA 35.95, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(F)cc2)cc1.Cl
InChIKey: UTOCCRLNPLOYGK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 485.58, ALogP 4.41, HBA 5, HBD 2, PSA 99.6, QED 0.47
Compound (SMILES): FCCOc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIKey: PJGARBUOELYXKL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.46, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)CC1
InChIKey: XFETXHXJEFZHHW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 387.87, ALogP 3.29, HBA 4, HBD 0, PSA 62.74, QED 0.79
Compound (SMILES): O=C(O)C[C@H]1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: UAFXMLYFRFORFY-GOSISDBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 545.46, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): CCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: XLTKUEUXSSOXEC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.4, ALogP 2.88, HBA 7, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1N(C)C
InChIKey: JLMRILAJMOVXGE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.55, ALogP 3.75, HBA 7, HBD 2, PSA 98.3, QED 0.46
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): Cc1nccc(Nc2cc(N[C@@H]3CCN(c4ccc(C#N)cn4)C[C@@H]3F)c(C(N)=O)cn2)n1
InChIKey: MINAXHKBUIPUJE-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 447.48, ALogP 2.32, HBA 9, HBD 3, PSA 145.74, QED 0.52
Compound (SMILES): CCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: DZZGACNQSXBONZ-SANMLTNESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV-HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.75, ALogP 5.62, HBA 5, HBD 5, PSA 111.72, QED 0.13
Compound (SMILES): CCCCc1nc(C)c(CC(=O)OCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: ZKBCDMWFWUDLED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 570.69, ALogP 5.62, HBA 8, HBD 1, PSA 120.08, QED 0.23