lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1c[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: BUEJIFZTPCLPMU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.42
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DZUQQUCYCGBKPL-UHUHPXKPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 612.68, ALogP -0.72, HBA 11, HBD 7, PSA 210.93, QED 0.13
Compound (SMILES): Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4F)cc32)nc1
InChIKey: HTAFDYZRIYQJFP-SJORKVTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.43, ALogP 4.43, HBA 5, HBD 1, PSA 80.9, QED 0.55
Compound (SMILES): Cc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: VPCBUIFZQHYYDU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from recombinant human alpha-1b adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 403.52, ALogP 4.32, HBA 4, HBD 1, PSA 39.72, QED 0.57
Compound (SMILES): CNC(C)C(=O)c1ccccc1
InChIKey: LPLLVINFLBSFRP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Activity at DAT (unknown origin) assessed as release of [3H]DA
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 163.22, ALogP 1.48, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CC(C)C[C@H](N)Cc1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: KWHWTZDVUUPSGW-ZDUSSCGKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated recombinant human Nav1.5 expressed in HEK293 cells at holding potential of -150 mV by PatchXpress automated electrophysiology method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 277.8, ALogP 3.65, HBA 2, HBD 2, PSA 54.7, QED 0.88
Compound (SMILES): CC(C)(C)SC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: DOBQGPOTXBQEPS-QGZVFWFLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.48, ALogP 4.38, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccccc3C#N)ccc21
InChIKey: OCYPGMCMVGHLRX-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): NC(=O)Nc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: TXJCFAYDADYYJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.36, ALogP 2.78, HBA 4, HBD 3, PSA 92.93, QED 0.68
Compound (SMILES): C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1
InChIKey: YESJMOPOKUWXHE-MEDUHNTESA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 296.3, ALogP 3.78, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc[nH]1
InChIKey: QGNQQHOJIOHKGY-VAWYXSNFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.31
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: OVUUBMMQUPSVRE-VWLOTQADSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 12.44 nM (pChEMBL 7.909999847412109)
Descriptors: MW 507.64, ALogP 3.23, HBA 5, HBD 5, PSA 124.35, QED 0.16
Compound (SMILES): O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: NZDQDPKZQDWCOF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) using RRRADDSDDDD as substrate after 40 mins by ADP-Glo assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 479.96, ALogP 4.33, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)OC)ccc32)c2ccccc2)cc1
InChIKey: MLPVNDLUJRCVQO-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 31.36 nM (pChEMBL 7.5)
Descriptors: MW 520.63, ALogP 6.04, HBA 6, HBD 2, PSA 75.6, QED 0.21
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(F)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: BLKLWUAZLLDUJP-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 572.69, ALogP 4.38, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): O=C(O)c1cccc(CSc2nc(-c3ccccc3)c(Cl)c(=O)[nH]2)c1
InChIKey: GEVZOEWVDMHSHC-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.83, ALogP 4.08, HBA 4, HBD 2, PSA 83.05, QED 0.52
Compound (SMILES): Cc1ncccc1Oc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: AIRVMUGRIFXGRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cc(C(F)F)n1
InChIKey: FFNFOPGYCMQCGD-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 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 361.28, ALogP 3.39, HBA 6, HBD 1, PSA 89.89, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IOUPLWDACNSBDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.42, ALogP 0.76, HBA 6, HBD 2, PSA 149.47, QED 0.53
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: RPOUYGHOBYCUHS-UUOWRZLLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.69, ALogP 3.98, HBA 10, HBD 1, PSA 100.88, QED 0.36
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cncnc4)C3)c(N)c2c1C
InChIKey: NHTPBIHSYIQCFC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 355.43, ALogP 1.3, HBA 8, HBD 2, PSA 109.92, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(S(=O)(=O)C(C)C)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: QRBOUAQFSFWZNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculovirus expression system assessed as reduction in MEK phosphorylation by measuring ADP production by BRAMA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497, ALogP 3.1, HBA 9, HBD 3, PSA 143.04, QED 0.43
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12
InChIKey: JSFPZUBRLYUNHU-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 542.71, ALogP 4.28, HBA 10, HBD 2, PSA 115.58, QED 0.36
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCC(N)CC3)c2n1
InChIKey: PPYABCSZOJIKBY-UHFFFAOYSA-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 Ser112 residues by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.11, ALogP 3.49, HBA 4, HBD 2, PSA 86.93, QED 0.68
Compound (SMILES): C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
InChIKey: FAXXYODRCHXHTQ-HUBLWGQQSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02974
Assay: Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.35, ALogP 0.47, HBA 7, HBD 3, PSA 103.85, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: YKPZOVVLNSAWPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.5, ALogP 6.66, HBA 3, HBD 3, PSA 77.59, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UBDOLIUKYQBEPP-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 569.68, ALogP 3.1, HBA 7, HBD 4, PSA 149.96, QED 0.25
Compound (SMILES): Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C
InChIKey: JORSMLRHZLRFBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 in human A549 cells using PEP as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr in presence of ADP by Kinase-Glo luminescence assay
Measurement: AC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 620.32, ALogP 5.6, HBA 6, HBD 2, PSA 102.2, QED 0.19
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3C4CCC3COC4)cc2)cn1
InChIKey: MRSAAOGDVNDADH-RUDMXATFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.52, ALogP 3.5, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): CC(C)Nc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: FPUNSMTXHBASTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.41, ALogP 4.1, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): O=C1COC(c2ccc(/N=N/c3cccc(Cl)c3)cc2)=NN1
InChIKey: RSJDPJRFUFROTK-ISLYRVAYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.73, ALogP 3.56, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc1)C2.[Br-]
InChIKey: LTERFXIDAXCWCJ-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.44, ALogP 3.77, HBA 5, HBD 0, PSA 82.55, QED 0.26
Compound (SMILES): O=C(c1ccc(Br)nc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: RDXPBCTWNYFBFI-OWOJBTEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortex membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 540.86, ALogP 6.34, HBA 3, HBD 0, PSA 36.44, QED 0.36
Compound (SMILES): CN(C)CCCC1(c2ccc3ccccc3c2)OCc2cc(C#N)ccc21
InChIKey: INRNCTNIWPOYHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.47, ALogP 4.83, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(-c4ccccc4)c3)ccc21
InChIKey: FFGQCLBVJOIXHC-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.69, ALogP 5.27, HBA 6, HBD 1, PSA 64.6, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: PGRWDWUKZIMFHX-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 EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 328.35, ALogP 2.65, HBA 6, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(C3CCC3)CC2)c1O
InChIKey: KXQRGBLDLNGRKH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.02, ALogP 4.07, HBA 5, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O
InChIKey: SIANUOWPRWUGIU-NOZJJQNGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.36, ALogP 1.25, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N)ccc3n2CCC(C)C)cc1
InChIKey: WSKHWRRKJNDPRY-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: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.47, ALogP 4.65, HBA 4, HBD 1, PSA 53.07, QED 0.64
Compound (SMILES): COc1ccc2cccc(CCC(=O)NC3CC3)c2n1
InChIKey: GDCIQALNTQFAEI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 270.33, ALogP 2.45, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc(-c2ccccc2CN2CC3CNCC3C2)o1
InChIKey: LXKSKCYEUICUFC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.39, ALogP 2.91, HBA 3, HBD 1, PSA 28.41, QED 0.94
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCN(C)C
InChIKey: KZHMUVJDIVNNNU-DZIFKCOOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 426.55, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): Clc1ccc(-c2cccc3ncnn23)cc1
InChIKey: QNCJGXUDXWWAKZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: PHD1 Enzyme Assay: The IC50 values for the PHD1 enzyme (residues 1-407) were determined by mixing increasing amounts of a compound of the invention with a fixed amount of the enzyme (20 nM final concentration) and peptide substrate (Asp-Leu-Asp-Leu-Glu-Ala-Leu-Ala-Pro-Tyr-Ile-Pro-Ala-Asp-Asp-Asp-Phe-Gln-Leu, 1 μM final concentration) and 2-oxoglutarate (0.5 M final concentration) in an assay buffer comprising 30 mM 2-(N-morpholino)ethanesulfonic acid pH 6.0, 2 mM sodium ascorbate, 100 μM dithiothreitol, 2 mg/ml bovine serum albumin, 60 μg/ml catalase enzyme and 1 μM iron (II) sulphate (FeSO4). The reaction was conducted by pre-incubating the PHD1 enzyme in the presence of a compound of the invention for 60 minutes at room temperature. The activity of the free enzyme was measured by adding the peptide, the 2-oxoglutarate and sodium ascorbate (see above for final concentrations). The assay was quenched by the addition of 30% v/v trichloroacetic acid (final concentration 5%). The amount of product released was measured using a UPLC-MS (Agilent 1290 with an ABSciex 4000qTrap Mass Spectrometer). Data were analysed using the classical isotherm equation for the determination of IC50.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C(F)F)n2)C3=O)ccc2c1COC2=O
InChIKey: MPXVXIMSJGFFIT-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 488.49, ALogP 2.17, HBA 8, HBD 1, PSA 104.97, QED 0.64
Compound (SMILES): Cc1cnc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)o1
InChIKey: PJPGDFLNRFKAMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 335.37, ALogP 2.37, HBA 8, HBD 2, PSA 107.68, QED 0.58
Compound (SMILES): CC(C(=O)O)N(OCc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: CTEKJFQUJRVKGD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.77, ALogP 3.39, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): c1ccc2c(CCCNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cccc2c1
InChIKey: DJPGZTKONAYCDD-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex after 1 hr by scintillation counting method
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 596.78, ALogP 7.58, HBA 7, HBD 2, PSA 75.2, QED 0.14
Compound (SMILES): CCCNC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: QLQTUEDKHBEEJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 315.38, ALogP 0.88, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: NOGNYOCHJGNNCS-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R 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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.5, ALogP 4.73, HBA 6, HBD 0, PSA 85.01, QED 0.41
Compound (SMILES): C[C@@H](c1ccc(-c2cccnc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: IXGMDVQFYQFYDF-RXFWQSSRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.52, ALogP 5.32, HBA 4, HBD 1, PSA 62.66, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KGXOESVISRDYLN-POFDKVPJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1026.21
Compound (SMILES): O=C(C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: KIRFYRCOCGZPCZ-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.74, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1cncn1C
InChIKey: GUIUWCRJHMLMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 4.12, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]ccc23)c1CO
InChIKey: FYYDTFISANGCCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 562.2 nM (pChEMBL 6.25)
Descriptors: MW 425.46, ALogP 5.04, HBA 4, HBD 2, PSA 70.91, QED 0.42
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: LQFUKCCOLHDWFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 631.78, ALogP 3.98, HBA 10, HBD 3, PSA 137.84, QED 0.17
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Positive allosteric modulation of human glycine alpha1 receptor expressed in HEK293T cells assessed as glycine-induced increase incurrent response after 18 to 24 hrs by membrane potential blue dye based FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BEZBYFOZBQHFOE-QPLNMOKZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1051.26
Compound (SMILES): O=C(O)C[C@@H]1CCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: ONYFWCCHANZSDV-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.24, ALogP 4.63, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: VWOLGYKRDOAGKG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): C=C(C)C(=O)Nc1cc(N2CCN(CC)CC2)cc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: KTKIMEJKTBVGRD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 582.65, ALogP 5.06, HBA 9, HBD 2, PSA 101.08, QED 0.3
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: RZQWMJAOUJLEAM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human U20S cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.5, ALogP 5.13, HBA 5, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2c1ccccc1
InChIKey: FIOSAHIXTPQDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 422.51, ALogP 3.13, HBA 4, HBD 1, PSA 89.7, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: KRUCDLDOLPAAJK-IQXDQLTMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 593.7, ALogP 5.34, HBA 7, HBD 2, PSA 144.71, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: HKRBVQWHVOCQJN-BBQRSLKISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1054.21
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3OC)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: RWBFBLBCISYMOO-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 584.73, ALogP 4.25, HBA 8, HBD 1, PSA 97.38, QED 0.44
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)NO)C2=O)cc1
InChIKey: LQRFJNODHXVTSC-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 513.64, ALogP 5.33, HBA 5, HBD 2, PSA 91.23, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccccc2)c1
InChIKey: SWAILLUNKTYVJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 322.8, ALogP 5.65, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Cc1nccn1-c1ccc(OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: MYUPCQFEGGEIHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.45, ALogP 4.87, HBA 4, HBD 1, PSA 56.15, QED 0.52
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)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: YYWLOBAEEQJZPB-DQGKMOIXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2533.01
Compound (SMILES): NC(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)/N=C1/CCCCN1
InChIKey: QFEDSYIGCWJDFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 596.54, ALogP 5.03, HBA 3, HBD 2, PSA 124.87, QED 0.32
Compound (SMILES): O=C(NC1CCN(Cc2ccc(I)cc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: VQIVYGDQMREAIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.18, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)n1c(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)cc2ccccc21
InChIKey: DTMMCGWYJXHCFS-MHZLTWQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.67, ALogP 6.47, HBA 6, HBD 1, PSA 101.2, QED 0.25
Compound (SMILES): CN(C)CCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: KWSQUSLBBQBSKE-CKKFNOSNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 456.63, ALogP 5.34, HBA 3, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): CCCCCCCCCC[C@H]1C[C@@]2(CCCO2)NC(=N)N1
InChIKey: NODTXKHXBIVQCH-RDJZCZTQSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Antagonist activity at human Nav1.2 expressed in HEK293T cells assessed as inhibition of VTD-induced tail current by whole cell patch clamp method relative to control
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.47, ALogP 3.91, HBA 2, HBD 3, PSA 57.14, QED 0.57
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cncc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: QDTCXBLAVWZVHK-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 660.6, ALogP 7.74, HBA 7, HBD 1, PSA 102.48, QED 0.17
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1
InChIKey: WAFNVKVWBPXGHK-CGSMKXTHSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.45, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(C#N)c4)cc23)CC[C@]1(C)N
InChIKey: FLEJDJJXUNJJTD-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccncc4)cc3)c(N)c2c1C
InChIKey: NLBWOJVRNZGBAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): Cc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)c1
InChIKey: JCGDWMGDTXOBMB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.37, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2)cc1
InChIKey: XETRETUMCDSZLL-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 297.35, ALogP 3.92, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): COc1ccc(Nc2ccn(-c3ccccc3)n2)cc1
InChIKey: WKLGNFJHVJIZPK-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 23030 nM (pChEMBL 4.639999866485596)
Descriptors: MW 265.32, ALogP 3.62, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC[C@H]1CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ZGERREVYHVAWKQ-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.62, ALogP 6.29, HBA 5, HBD 2, PSA 73.91, QED 0.22
Compound (SMILES): Nc1nc(Br)cn2cc(-c3ccco3)nc12
InChIKey: PVJUSHUMCSSDJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 279.1, ALogP 2.33, HBA 5, HBD 1, PSA 69.35, QED 0.74
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@@H]1OC(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIKey: LCFVMYQEFVBOJG-IIWAAMSUSA-L
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 703.74, ALogP 5.53, HBA 9, HBD 6, PSA 218.38, QED 0.04
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: OLGZPJJHZDCBMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.45, ALogP 5.32, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@H](CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: ICMFYVOUDGRBLG-XVNUGVHUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.58, ALogP 4.02, HBA 5, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OC(F)F)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: KFNBODGMHYCMQN-GVMRPCBKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 472.87, ALogP 2.56, HBA 7, HBD 3, PSA 97.61, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2ccccn2)=NC1c1ccc(F)cc1Br
InChIKey: MMVMLQCBLLOBCF-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 503.37, ALogP 3.22, HBA 7, HBD 1, PSA 76.05, QED 0.61
Compound (SMILES): COc1cc(NC(=O)NOCCCCCC(=O)NO)c2ncccc2c1
InChIKey: CLGDSTJRIXLINL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 362.39, ALogP 2.36, HBA 6, HBD 4, PSA 121.81, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NCC2NCCc3ccccc32)cc1
InChIKey: RTKJTEFNDKGUGL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins
Measurement: Ki = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 280.37, ALogP 2.61, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(OCCCn2ccc3cc(OCc4cccc(C(=O)O)c4)ccc32)cc1
InChIKey: BRFVXGJMKGSVFI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 457.57, ALogP 6.69, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2CCCN2C1=O
InChIKey: KRGCPVLNPLKSJO-XQKZCLNASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Modulation of ProLink-fused human CXCR7 expressed in CHOK1 cell membranes assessed as induction of EA-tagged beta-arrestin recruitment after 30 mins by chemiluminescence method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 932.1, ALogP 2.84, HBA 7, HBD 9, PSA 250.5, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: BKFQDAVJMSEUIH-HJISEORXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3405.83
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(N)nc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: GLQVLTWBAQDETJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.45, ALogP 2.58, HBA 8, HBD 2, PSA 121.42, QED 0.55