lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1
InChIKey: PHENTWJNXGESKT-RMKNXTFCSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using pim-FG-PABA-AMC as substrate by fluorescence based assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.12, ALogP 8.24, HBA 4, HBD 1, PSA 50.19, QED 0.2
Compound (SMILES): N#Cc1cc(-c2ccc(N3CCO[C@@H]4CN(C#N)C[C@@H]43)nc2)ccn1
InChIKey: YEHKUJCPSAWOMO-DLBZAZTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 332.37, ALogP 1.39, HBA 7, HBD 0, PSA 89.07, QED 0.77
Compound (SMILES): COc1ccc(-c2c(Nc3cc[nH]n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: ATPIYUHMIDIKFK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.52, ALogP 5.5, HBA 6, HBD 3, PSA 100.1, QED 0.3
Compound (SMILES): Br.CN1CCOC(OCCCO)(c2ccc(-c3ccc4ccccc4c3)cc2)C1
InChIKey: GYORTFUKIWDPSD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.48, ALogP 4.02, HBA 4, HBD 1, PSA 41.93, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: BFZNFCWCVKLXCA-CCNCKIRNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 843.91, ALogP 3.41, HBA 12, HBD 5, PSA 268.26, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: OOCIBMTVCZSBBC-UIZXRRGFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2587.01
Compound (SMILES): CN1C(=O)c2cccn2-c2cc(-c3ccc(F)nc3)ccc2C12CCC2
InChIKey: WERHTMTXZBXBTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGluR3 expressed in HEK293 cells assessed as increase in glutamate-induced calcium mobilization preincubated for 10 mins followed by glutamate addition and measured for 3 mins by Fluo4-AM dye based FLIPR assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 347.39, ALogP 4.14, HBA 3, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(O)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YINDRUSRMMISNK-DJKKODMXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 334.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 401.41, ALogP -0.03, HBA 9, HBD 4, PSA 178.58, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(CC4CCCCC4)c3=O)noc1-2
InChIKey: WSQBKTFEVDQFSX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 464.57, ALogP 4.48, HBA 7, HBD 1, PSA 91.29, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Sc2nnc(-c3ccccc3)o2)cc1
InChIKey: GRVXTOYDNBLZLW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.34, ALogP 3.01, HBA 6, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIKey: DZZQKPIISYOWGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.58, ALogP 3.39, HBA 6, HBD 1, PSA 57.28, QED 0.68
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3n2)cc1Cl
InChIKey: AWDCXMLAGXTHHM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.96, ALogP 4.38, HBA 6, HBD 1, PSA 68.1, QED 0.46
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N(C)CCN(C)C)cc4)n[nH]c3n2)c1Cl
InChIKey: QDEDWEJYDNVFOD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 543.46, ALogP 5.2, HBA 7, HBD 2, PSA 95.61, QED 0.3
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)c(F)c2)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: RMPNLEUIIWOMGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.73, ALogP 2.46, HBA 5, HBD 2, PSA 92.16, QED 0.55
Compound (SMILES): COc1ccc(OCCN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: ZBEBIUBQSVVSEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.44, ALogP 2.9, HBA 5, HBD 0, PSA 34.17, QED 0.77
Compound (SMILES): C=CC(=O)N(C)C/C=C/c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2)c1C
InChIKey: QGWYFFMAGYSPLU-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 485.56, ALogP 4.96, HBA 5, HBD 2, PSA 101.21, QED 0.44
Compound (SMILES): CCN1CC[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1
InChIKey: CWTNTEMJCPNJRF-DEOSSOPVSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.6, ALogP 4.16, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccccc2c1O
InChIKey: YUZTXAIMIHWZSY-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 275.31, ALogP 3.84, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): CCCc1nc(C)ccc1O[C@@H](C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: KJNNBRVUQZDOET-AREMUKBSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 510.61, ALogP 4.82, HBA 7, HBD 1, PSA 103.82, QED 0.44
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: BZIRYGJWYVOQKT-XLNRJJMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.33, ALogP 1.82, HBA 7, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)cn1
InChIKey: XMPUJPIZXFZLRC-FXBPXSCXSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.32, ALogP 4.56, HBA 7, HBD 1, PSA 85.2, QED 0.58
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: SJZTZBNAJBXAFT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.48, ALogP 1.56, HBA 8, HBD 1, PSA 122.43, QED 0.44
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3cccc(Cl)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: LLWUOTSAPCANIT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.86, ALogP 5.8, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(OC)cc(C)cc21
InChIKey: UGNHQQVPSJWBIH-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.66, HBA 4, HBD 1, PSA 47.28, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCN.Cl
InChIKey: YELZJONRGCWMMV-KVVVOXFISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.63, ALogP 6.27, HBA 2, HBD 2, PSA 55.12, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VHSDQHXFXUXCAV-BFSKDTMHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 3698.15
Compound (SMILES): CCOc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: XPDQGPUCKPVYNI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 242.27, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)O)ccc5[nH]4)cc3)cc2)cc1Br
InChIKey: WXBACLJVCKXJMM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.46, ALogP 6.49, HBA 5, HBD 4, PSA 116.34, QED 0.16
Compound (SMILES): CC1CN(c2ccccc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1
InChIKey: IEDPCBGAOHTUKR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 429.54, ALogP 2.63, HBA 6, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): O=C(CCn1cncn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: KCTRWQJJLMIMID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.91, ALogP 2.2, HBA 8, HBD 2, PSA 122.35, QED 0.52
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1
InChIKey: PGQYAFNFZONXQV-WYMPLXKRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.42, ALogP 3.82, HBA 5, HBD 2, PSA 93.26, QED 0.68
Compound (SMILES): O=S(=O)(c1cnc2ccccc2c1)n1cc(C2=CCNCC2)c2cc(Cl)ccc21
InChIKey: ZBFIESMRIOYFFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): C=CC(=O)NCCn1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnc21
InChIKey: MLGMVEAIWOTYGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 407.5, ALogP 3.51, HBA 7, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): COC[C@@H]1NC(=O)c2cnn(C)c2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: NKJPZSWLOKLSFZ-ZUHGBKBGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 599.69, ALogP 0.7, HBA 10, HBD 3, PSA 162.41, QED 0.37
Compound (SMILES): COc1cc(F)c2nnc3c(c(-c4ccccc4Cl)nn3C)c2c1
InChIKey: GGJRGPLWGXGDJD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 342.76, ALogP 3.98, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): CCOC(=O)Nc1cc2c(cn1)OCc1cc(OC[C@@](C)(N)CC(C)C)ccc1-2
InChIKey: MWHCLYMKQNOMIN-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of thrombin-recognition site-fused GST-tagged human AAK1 expressed in bacterial expression system using 5-FAM-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate after 3 hrs in presence of ATP by fluorescence method
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 399.49, ALogP 4.35, HBA 6, HBD 2, PSA 95.7, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: HVXOHDHFSRXORS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 512.75, ALogP 4.83, HBA 4, HBD 4, PSA 111.69, QED 0.38
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NS(=O)(=O)CCN(C)C)CC2)n1
InChIKey: BODQTXFQNKKGON-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 595.68, ALogP 1.44, HBA 12, HBD 1, PSA 130.84, QED 0.37
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3nc(C)cs3)CC2)CC1
InChIKey: RPDZPTKQBNFHOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 2740 nM (pChEMBL 5.561999797821045)
Descriptors: MW 386.57, ALogP 4.09, HBA 6, HBD 0, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccccc1C(=O)O
InChIKey: DHWGTJRXFFWLQH-DHDCSXOGSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 92200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 356.4, ALogP 3.46, HBA 5, HBD 1, PSA 79.61, QED 0.85
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2ccccc21
InChIKey: WHCXRHXQUGBZJP-VHXPQNKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 374.51, ALogP 5.79, HBA 3, HBD 0, PSA 34.36, QED 0.41
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccccc1Cl
InChIKey: QJJDIUNMMGRAIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 8253.1 nM (pChEMBL 5.079999923706055)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccnc(OC)n2)c1
InChIKey: VSKHYENQVDBHGA-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.5, ALogP 2, HBA 7, HBD 3, PSA 133.75, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccccc2)cc1
InChIKey: CCCROWRPYAZVBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.54, ALogP 2.38, HBA 6, HBD 1, PSA 98.29, QED 0.69
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(F)cc12
InChIKey: DAGWGFGVDPKZRF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.94, ALogP 3.05, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc12
InChIKey: SKOQHXLYOSRIPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.17, ALogP 3.7, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: JUGHNRPOVUAYQU-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](O)CF)cc21
InChIKey: ABURREURZQHJNN-NRFANRHFSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.51, ALogP 3.4, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nc2cc(OC)ccc2s1
InChIKey: USENYTRSBHMZMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 571.06, ALogP 6.88, HBA 10, HBD 1, PSA 95.46, QED 0.12
Compound (SMILES): Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(C4CCC4)c3cc12
InChIKey: GDXRHRGDWMOKAF-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta 5i subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 120 mins by fluorescence based assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 355.37, ALogP 4.19, HBA 7, HBD 0, PSA 86.45, QED 0.5
Compound (SMILES): COc1ccc(-c2c(Nc3nnc(C)s3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: JCUCSXCLDDNTIX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.59, ALogP 5.94, HBA 8, HBD 2, PSA 97.2, QED 0.29
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(C2CC2)CC1
InChIKey: YTPUDYSMDYNAQR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.4, ALogP 1.47, HBA 6, HBD 1, PSA 88.29, QED 0.77
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: TUGIFKSZKAFYCJ-BTQNPOSSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 383.35, ALogP 3.54, HBA 4, HBD 1, PSA 68.45, QED 0.82
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)nn12
InChIKey: DAOKPKIRMMTZST-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.24, ALogP 5.61, HBA 3, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIKey: KIVOKHCYADZHIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.42, ALogP 4.15, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4cc(Cl)ccc4Cl)c(=O)c23)C1
InChIKey: UFBZNKNUYLJWGY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 487.43, ALogP 3.17, HBA 6, HBD 0, PSA 75.51, QED 0.55
Compound (SMILES): CC(=O)c1c[nH]c(C(=O)Nc2nc(C)c(-c3ccccn3)s2)c1
InChIKey: YUOPDUXCWPYWBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.38, ALogP 3.3, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3c4nc5ccccc5n4C[C@@H]3C)nc2n1
InChIKey: FWIWLYXORKTJJN-ZDUSSCGKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.41, ALogP 2.07, HBA 7, HBD 0, PSA 81.21, QED 0.55
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)F)cc21
InChIKey: CYYDHWMEAKKNCL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.46, ALogP 4.63, HBA 4, HBD 2, PSA 67.15, QED 0.45
Compound (SMILES): Fc1cccc(-c2cn(C3CN4CCC3CC4)nn2)c1
InChIKey: TZWVPYLQJDFQHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(CC(C)(C)C)nc34)[nH]c21
InChIKey: SFMKWUZETRDDOW-LLVKDONJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 364.45, ALogP 3.32, HBA 4, HBD 2, PSA 79.78, QED 0.73
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: LONHSJPQMVJGLT-ZCBIBPQVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 790.93, ALogP -4.61, HBA 11, HBD 12, PSA 340.61, QED 0.03
Compound (SMILES): Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc2c1CCN2c1ncccc1OC(F)F
InChIKey: BNXZHEGBJLLPBA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.41, ALogP 3.05, HBA 6, HBD 1, PSA 80.22, QED 0.71
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(N(CC)CC)cc3)n2)s1
InChIKey: JEJLTEKOGKEVLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.59, ALogP 5.51, HBA 7, HBD 2, PSA 70.15, QED 0.51
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCCOC)cc21
InChIKey: MFZFIVYOLYVWLR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.55, ALogP 4.11, HBA 5, HBD 2, PSA 76.38, QED 0.38
Compound (SMILES): Oc1nc2ncc(-c3ccccc3)nc2n1Cc1ccc2ncccc2c1
InChIKey: NHNNODPAQZHBOU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.39, ALogP 3.8, HBA 6, HBD 1, PSA 76.72, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: GDXSENVZZJUFPH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 641.07, ALogP 7.02, HBA 7, HBD 0, PSA 94.39, QED 0.19
Compound (SMILES): CCOc1cccc(C(=O)NNS(=O)(=O)c2cc(Br)ccc2F)c1
InChIKey: NMGXRPUNWOWJGO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.26, ALogP 2.61, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): C#CCNC1CCc2c(NCc3cccc(F)c3)cccc21
InChIKey: BUDYNTVKZDHFGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 294.37, ALogP 3.65, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): Cc1cccc(C)c1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: BSDVYWZICLTEPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 466.63, ALogP 4.68, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): COc1ccccc1OCCNCC1OCCOC1(c1ccccc1)c1ccccc1
InChIKey: XPLYYMRQGCFSNB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cnc2c(ccn2C)c1
InChIKey: QLSNDYZDYKUFMZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 467.53, ALogP 3.57, HBA 8, HBD 2, PSA 112.88, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(O)c(O)c1)C2
InChIKey: MYIRKKOWEWWNJD-LFYBBSHMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 312.32, ALogP 2.94, HBA 5, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5cnc(Cl)cn5)C4)sc3n2n1
InChIKey: KZTNGFUVDXWWBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.91, ALogP 2.21, HBA 9, HBD 2, PSA 114.33, QED 0.51
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: NASMTCJDVNHCPK-IYARVYRRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.64, ALogP 4.87, HBA 4, HBD 1, PSA 77.92, QED 0.59
Compound (SMILES): OCc1cccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)cc2)c1
InChIKey: KUEFKUNEPNBUDQ-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.46, ALogP 3.37, HBA 5, HBD 1, PSA 54.18, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cccc(Cl)c2)c2cccnc12)c1ccccn1
InChIKey: GOKCYGBTMXRNRW-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.87, ALogP 4.75, HBA 4, HBD 1, PSA 71.95, QED 0.54
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LRUNVGJZEPRNNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 857.39, ALogP 7.13, HBA 12, HBD 5, PSA 212.13, QED 0.04
Compound (SMILES): O=C1COc2c(Cl)cc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc2N1
InChIKey: DFDYKXCKZMYNSM-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.28, ALogP 3.57, HBA 5, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H]3CN(C#N)C[C@@H]32)ccc1-c1cnn(C)c1
InChIKey: QKSAQXTVNSAFHP-PBHICJAKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay: USP30 biochemical fluorescence intensity IC50 assay Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 351.41, ALogP 1.72, HBA 6, HBD 0, PSA 74.39, QED 0.79
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Br)cc12
InChIKey: DSZXDXJQQMEDRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 290.16, ALogP 3.81, HBA 2, HBD 1, PSA 33.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)O)cc1Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: LDJHCBACIYXHNC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.44, ALogP 5.41, HBA 5, HBD 2, PSA 71.45, QED 0.49
Compound (SMILES): Cl.N=C(N)c1cccc(C2Cc3ccccc3B(O)O2)c1
InChIKey: DWPWGKLUIPKSHD-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.11
Compound (SMILES): O=C1CCc2cc(NC(=O)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UHGBOIUPAFXTRK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.88, ALogP 2.51, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCN4CCOCC4)c3)n[nH]c2c1
InChIKey: JJQCGTDHNYRBRY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 574.61, ALogP 6.01, HBA 6, HBD 2, PSA 88.07, QED 0.25
Compound (SMILES): COc1cc(NC(C)=O)ccc1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: AKWLBANFCWCWKL-PJFMLXMNSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.35
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(C(=O)c2ccco2)c2ccc(Cl)cc12
InChIKey: SXNSCNUEBNCBLL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.78, ALogP 3.34, HBA 6, HBD 1, PSA 81.67, QED 0.56
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(Br)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: FDOKQXIDFXORQG-ZCOHXHFLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 713.62, ALogP 4.56, HBA 12, HBD 2, PSA 164.12, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CCO)cc2)cc1
InChIKey: XDPCPBJCZHDUJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as PGH2 formation preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 2 mins by ELISA
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 0.51, HBA 7, HBD 2, PSA 123.99, QED 0.69
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ncc(Cl)s1
InChIKey: USCYPPPGRYWDHZ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.78, ALogP 3.59, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCOC(=O)c1nnn(-c2nn3cccc3c(=O)[nH]2)c1C
InChIKey: KYHOKVMXVPHKEE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 288.27, ALogP 0.09, HBA 8, HBD 1, PSA 107.17, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1
InChIKey: UDMGVMZJVDQOGN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 382.46, ALogP 4.96, HBA 2, HBD 1, PSA 45.33, QED 0.54