lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C(N)=O)cc2)NC1=O
InChIKey: BMWAPAOOUQKFBV-CKWFMCAISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 645.85, ALogP 4.02, HBA 5, HBD 5, PSA 159.49, QED 0.17
Compound (SMILES): O=C(CNS(=O)(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: ISNNSAIXDDHBBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.33, ALogP 2.57, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)c1sc(N)nc1C(=O)O
InChIKey: CGIONQOYTNVOFU-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.44, ALogP 4.07, HBA 4, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)c2nc1C
InChIKey: CIRVXAQNXXIGHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) expressed in Sf9 cells by enzymatic assay
Measurement: IC50 = 15.05 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.61, ALogP 4.04, HBA 8, HBD 2, PSA 113.16, QED 0.35
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(C(N)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: DORALURFEKTKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 8372 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.9, ALogP 3.42, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: SJTVMLGPSFQJED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.66, ALogP 8.2, HBA 6, HBD 2, PSA 89.55, QED 0.19
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: QVWAGELEKOTHHW-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 574.81, ALogP 5.68, HBA 8, HBD 2, PSA 65.13, QED 0.24
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(OCCN5CCOCC5)cc4)cc3c2)cs1
InChIKey: RPSDSRWLDFBBAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 530.57, ALogP 4.96, HBA 6, HBD 2, PSA 79.48, QED 0.34
Compound (SMILES): CCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2CC(=O)O)cc1
InChIKey: QRRLMVOYAFHNRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.37, ALogP 4.04, HBA 5, HBD 1, PSA 81.79, QED 0.69
Compound (SMILES): O=C(NCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: SVEUUKFTMQGKNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 52.22 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.57, ALogP 5.86, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: ZIWCVDNPESBECY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 531.63, ALogP 6.48, HBA 7, HBD 2, PSA 112.25, QED 0.15
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCC3)C1
InChIKey: QWNLMNYAYHHTHY-LMOVPXPDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 428.54, ALogP 3.46, HBA 6, HBD 2, PSA 97.03, QED 0.66
Compound (SMILES): CCCCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: FNDXRCBXCPWNDW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 280.32, ALogP 1.15, HBA 5, HBD 4, PSA 90.82, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N)nc2cc1OCCCN1CCCC1
InChIKey: MDJVEWLHACOWKI-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 442.61, ALogP 3.37, HBA 8, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(=O)NC23C[C@H]4C[C@H](C2)C[C@@H](C3)C4)s1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: BIHJABSJXJBOGR-VRTGWVCMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 575.76, ALogP 5.84, HBA 5, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: MHRLVGRDCBMEMM-NBILRRPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 539.04, ALogP 5.97, HBA 7, HBD 1, PSA 83.48, QED 0.29
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc(C(N)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: SCZGAWVLISCZGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 6837 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.9, ALogP 3.42, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1cccc(Cl)c1F
InChIKey: DUQNNMZVFABECU-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 425.9, ALogP 4.17, HBA 5, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6cccc(C)c6)c(=O)c45)cc3F)c2cc1OC
InChIKey: YMXFKJMRDGGNKM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 69.31 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.56, ALogP 6.53, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XJJSWJQPJABSJG-KGENOOAVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 642.18, ALogP 8.63, HBA 7, HBD 1, PSA 89.77, QED 0.07
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(-c4ccccn4)nn3)CN2C1=O
InChIKey: SOCBNUUFEBTEOP-FFRGYVARSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1235.42
Compound (SMILES): N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: HBPFMGILFQRYHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.34, ALogP 6.94, HBA 4, HBD 3, PSA 98.04, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@]2(C)NC1=O
InChIKey: BHCLHZPYPBHNEC-KYCYSIEPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.63, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): c1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1
InChIKey: XRYDJECLZPHLFH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CCCCC4)nc3n2)CC1
InChIKey: LSOPDTUJLBUUMK-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 497.65, ALogP 5.17, HBA 7, HBD 1, PSA 78.66, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: NCCXSYIQSCDTLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 409.41, ALogP 3.16, HBA 6, HBD 1, PSA 90.29, QED 0.68
Compound (SMILES): O=S1(=O)NCCCNc2nc(ncc2-c2ccc(Cl)c(Cl)c2)Nc2cccc1c2
InChIKey: RQUNCFCQZMOTHV-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of full length EPHA4 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.35, ALogP 4.29, HBA 6, HBD 3, PSA 96.01, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(O)c2)c(Cl)cc1Cl
InChIKey: ICISNUSOAPGDIO-CNHKJKLMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 389.22, ALogP 2.54, HBA 6, HBD 2, PSA 119.05, QED 0.47
Compound (SMILES): COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: LFGXKIVXIWOATF-JOCQHMNTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.46, ALogP 3.83, HBA 6, HBD 3, PSA 118.53, QED 0.47
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Eurofins KinomeScan follow up (AAK1)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: NHAPWPPEOWADFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.9, ALogP 2.14, HBA 6, HBD 2, PSA 128.7, QED 0.53
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(N)cc3)cc12
InChIKey: YZNYMUFQGMXBOX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.43, ALogP 3.07, HBA 5, HBD 2, PSA 80.06, QED 0.72
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3=CCCCC3)cc12
InChIKey: ROMPDAQFKLKMHH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.44, ALogP 3.78, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1c[nH]c2ccccc12)C(=O)NCc1ccc(F)cc1F
InChIKey: KEOLHYJJDQTHTQ-HJPURHCSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 541.6, ALogP 2.92, HBA 4, HBD 5, PSA 132.19, QED 0.27
Compound (SMILES): Cl.O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PYWWOIUJVDWUNW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) incubated for 60 mins by scintillation counting method
Measurement: EC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 384.52, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCCN2CCO
InChIKey: XVKASVIZENSIFZ-XDZXDJIYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 426.65, ALogP 4.45, HBA 4, HBD 1, PSA 35.94, QED 0.65
Compound (SMILES): CNC(=O)[C@@H](CC1CCN(C(=O)Cc2ccc3[nH]c(=O)cc(C)c3c2)CC1)NC(=O)c1ccc(-c2ccccc2)cn1
InChIKey: KTPZIQXMURKYQT-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 565.67, ALogP 3.61, HBA 5, HBD 3, PSA 124.26, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3ncnc3n2)CC1
InChIKey: BKZBQGCRWKDYJF-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 3.12, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): Nc1nc(C(=O)O)c(CCc2ccc(Br)cc2)s1
InChIKey: GGRAMFDNGRNTRJ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 64630 nM (pChEMBL 4.190000057220459)
Descriptors: MW 327.2, ALogP 2.97, HBA 4, HBD 2, PSA 76.21, QED 0.91
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccnc1)NC2(C)C
InChIKey: XWQCDIALVQHIKB-KFWWJZLASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: GAYZGPGTYYBZNE-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 527.62, ALogP 4.73, HBA 5, HBD 1, PSA 51.71, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: ZEBHEXBHNOVWGH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 566.07, ALogP 7.48, HBA 6, HBD 5, PSA 128.34, QED 0.14
Compound (SMILES): CN(C(=O)Cc1cccs1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GWPDHGQEUYUEHB-XYPUQJIVSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Antagonist potency at human NMUR2 stably expressed in CHO cells by Fluo-4 AM dye based calcium mobilization assay
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 916.1, ALogP 0.68, HBA 9, HBD 11, PSA 310.6, QED 0.03
Compound (SMILES): NC(=O)[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: QIMGNSRYFCYLDZ-CEVYIAARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2O)N3)ccc1F
InChIKey: PDGGJEIANSHNLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length ABL1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 445.48, ALogP 2.83, HBA 8, HBD 4, PSA 125.47, QED 0.44
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@@H](c3ccccc3)CC[C@H](C)[C@H]2C)c1
InChIKey: NSOOLGNLWQNCKX-FRQCXROJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.45, ALogP 3.72, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RORGVUSRKHDNMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 683.84, ALogP 5.4, HBA 10, HBD 2, PSA 140.45, QED 0.21
Compound (SMILES): COc1ccccc1-c1cccc(Nc2cccc(N3CCCNCC3)c2)n1
InChIKey: ODDISVVZPVDGCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.49, ALogP 4.3, HBA 5, HBD 2, PSA 49.42, QED 0.7
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CC3CCCCC3)CN2C1=O
InChIKey: RUDWSQPLBXOLBE-WEROJUEWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1230.48
Compound (SMILES): O=c1cc(O)cc(-c2ccc(CCC3CC3)cc2)[nH]1
InChIKey: YAGUNJMFTKAFQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 255.32, ALogP 3.09, HBA 2, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): COc1cc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc(OC)c1OC
InChIKey: UCDVZAJSQRLZDD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.4, ALogP 2.88, HBA 5, HBD 2, PSA 85.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(Cl)cc(=O)oc3c2)cc1
InChIKey: LKVQTROTCQCDLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 230.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.79, ALogP 2.67, HBA 5, HBD 1, PSA 99.6, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: ACYPVNAKQMJPHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 553.66, ALogP 3.42, HBA 6, HBD 3, PSA 146.87, QED 0.26
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(C[C@@H]1CNC[C@H]1O)CCCCCOc1ccccc1CN3
InChIKey: CSYVEHWJTGNMOY-PZJWPPBQSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.6, ALogP 2.81, HBA 9, HBD 3, PSA 99.84, QED 0.54
Compound (SMILES): Cc1c(NC(=O)CN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: LISIJHJQXVOPKS-VEILYXNESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 736.81, ALogP 2.83, HBA 9, HBD 4, PSA 167.26, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)cc(F)c2)n1
InChIKey: COXSWEZHBTXILY-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TRKB (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: FPYQJYHTSZHIHG-NSOVKSMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 599.75, ALogP 3.11, HBA 7, HBD 2, PSA 131.11, QED 0.36
Compound (SMILES): CCN(CC)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: LOPXXAZRNQYWGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 183.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 416.5, ALogP 2.86, HBA 6, HBD 1, PSA 102.84, QED 0.57
Compound (SMILES): C[C@H]1CN(C2CCN(c3cncnc3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: MWUSAFUBXYYBBI-JXFKEZNVSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 386.93, ALogP 3.43, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC(=O)N2C
InChIKey: VKTXFLFYHWBKAU-OIBREABGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 424.63, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: DVBHEDLDLJERFO-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.67, ALogP 2.85, HBA 10, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](CC(=O)O)NC1=O
InChIKey: KRAXFUYOYJUYHW-KPNXAKPJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.73, ALogP 3.16, HBA 5, HBD 5, PSA 153.7, QED 0.2
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)n1
InChIKey: VTCUGFUAVVCXGB-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 433.34, ALogP 3.57, HBA 4, HBD 2, PSA 74.15, QED 0.65
Compound (SMILES): CN(c1cc(Cl)cc(Cl)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: REAMAAFHCOWUAI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.63, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(Cl)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: DQMZBEHEUJDCNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 597.05, ALogP 7.62, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): O=C1NCCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: XUITYKYHMPZXTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.8, ALogP 2.31, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Cl)c1
InChIKey: RHNIXLVLFLGTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 260.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.72
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3cc(Cl)ccc32)n1
InChIKey: NCQCKCOGMKOHQU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.22, ALogP 3.72, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)NC(=O)CC[C@@H]12
InChIKey: PRBWKAHBBPZNNA-MZZNYACFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2n1C1CCCC1
InChIKey: QSFLJKWUAIYKRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.52, ALogP 2.64, HBA 7, HBD 2, PSA 123.21, QED 0.64
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C(C)(C)Cc1ccc(Cl)cc1
InChIKey: KKVGBNFJDCGUKO-WFASDCNBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.85, ALogP 3.02, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: VRKMWQIDOAKMDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 516.57, ALogP 6.19, HBA 6, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(CN)cc2)NC1=O
InChIKey: PGRATUXAJDROPA-NPEUYAIASA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.86, ALogP 4.38, HBA 5, HBD 5, PSA 142.42, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: MLQCCTAVKREBAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.47, ALogP 1.43, HBA 7, HBD 2, PSA 114.87, QED 0.61
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-HXUWFJFHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of N-terminal GST-tagged human CSNK1E (1 to 348 residues) expressed in baculovirus infected Sf21 insect cells preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 110.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(CCCO)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: QPAJCWKXQKBAGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 569.11, ALogP 5.89, HBA 8, HBD 3, PSA 118.95, QED 0.17
Compound (SMILES): O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c(F)c2)C1)NO
InChIKey: SGYSSGHAZBAHCX-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 591.54, ALogP 2.78, HBA 7, HBD 5, PSA 166.17, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KOFYJSNVWOPKLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.58, ALogP 3.25, HBA 6, HBD 2, PSA 144.07, QED 0.36
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CCCCNC(=O)C[C@H](C(=O)N3CCC[C@H]3C(N)=O)NC2=O)cc1
InChIKey: XTOKDFMRVGUBJC-CEVYIAARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 720.83, ALogP -1.45, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: BOLOJKBDIBQVEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.79, ALogP 2.63, HBA 6, HBD 4, PSA 107.62, QED 0.49
Compound (SMILES): CO[C@]1(C)CC[C@@H](c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: JRCZHCQFYUJUJF-OYOVHJISSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.91, ALogP 3.83, HBA 6, HBD 0, PSA 58.4, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PTZAUMRAQORXBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.41, ALogP 2.2, HBA 7, HBD 1, PSA 125.9, QED 0.49
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in Recombinant RSV L+P complex using Biotinylated primer extension Flashplate enzymatic assay ( Inhibition of RNA synthesis activity  )
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: OCLXYEAGJPJYDU-UIOOFZCWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: RPXIWRKRGGGCJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 350.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 361.38, ALogP 1.51, HBA 6, HBD 2, PSA 119.83, QED 0.66
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CCNCC1CC1.Cl
InChIKey: RYQKAPFUXJGJMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 335.39, ALogP 3.86, HBA 4, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): COCCn1cc(-c2ccc(C)c(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: BBPZXJMNEQEUBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 648.74, ALogP 7.7, HBA 9, HBD 2, PSA 107.73, QED 0.15
Compound (SMILES): CC(C)(C(=O)[O-])C(=O)N(O)Cc1ccccc1Cl.[K+]
InChIKey: DNNIETJPABXETR-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Uncompetitive inhibition of Escherichia coli DXPS assessed as inhibition constant in presence of fixed concentration of pyruvate and varying concentration of GAP by Lineweaver-burk plot analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.7, ALogP 2.17, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CCCCc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: PUYAAOXZWIFPCK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 271.36, ALogP 3.21, HBA 2, HBD 2, PSA 53.09, QED 0.85
Compound (SMILES): Cl.N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: IJIMBAQOIGVLDM-LHMMKRFUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): CC(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: YLBMEHIGBOOPTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 303.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.58, ALogP 3.22, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: APRMYPKUFQYWDR-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 19542 nM (pChEMBL 4.710000038146973)
Descriptors: MW 348.26
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: PJXUSYTTXOHBGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.4, ALogP 1.38, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-OMVKVPQQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1215.43
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CNC1
InChIKey: TUJRAPFNMIKFSP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 338.45, ALogP 3.61, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(CN3CCCCS3(=O)=O)c1)O2
InChIKey: WTIUFKDXWDUKHL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.45, ALogP 2.39, HBA 6, HBD 0, PSA 92.52, QED 0.81
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: QZZNXYJRXBGWEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells assessed as kinetic dissociation constant by NanoBRET assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.21, ALogP 3.83, HBA 6, HBD 1, PSA 103.6, QED 0.31