lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: QWPDVHLKZSSCAQ-OZLKFZLXSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.4, ALogP 1.01, HBA 6, HBD 1, PSA 94.11, QED 0.85
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CC1COC1)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: BGISDNKMCUOWSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 471.51, ALogP 1.96, HBA 6, HBD 1, PSA 81.77, QED 0.74
Compound (SMILES): Oc1ccc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)cc1O
InChIKey: OUDNABXHAKYWLX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]Rauwolscine from human alpha 2C adrenergic receptor expressed in MDCK cells by radioligand binding assay
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.87, ALogP 3.53, HBA 7, HBD 4, PSA 106.95, QED 0.3
Compound (SMILES): CC(NC(=O)c1cnn(-c2ccccc2)c1N)c1ccc(C(=O)NC(C)(C)C(N)=O)cc1
InChIKey: MXBINBYZXRUCPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.5, ALogP 1.94, HBA 6, HBD 4, PSA 145.13, QED 0.45
Compound (SMILES): COc1cccc2c1CC[C@H](N1CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C1)C2
InChIKey: DYAFWGMDXBEDQU-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 0.82, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)c(C3CC3)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NFAZOJQFTSWUIF-ZDUSSCGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 425.42, ALogP 2.32, HBA 5, HBD 2, PSA 110.96, QED 0.78
Compound (SMILES): O=c1ccc2ccc(OCCCCCSc3nc4ccccc4o3)cc2o1
InChIKey: BXEBBYSJMSRUFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 39445.73 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.45, ALogP 5.28, HBA 6, HBD 0, PSA 65.47, QED 0.24
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(=O)C3CCCCC3)ccc21
InChIKey: COBCQVWRHWNVNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 1 hr by beta-counting analysis
Measurement: EC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.48, ALogP 5.02, HBA 4, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): Cn1c(Nc2cccc(-c3ccccc3)c2)cc(=O)n(O)c1=O
InChIKey: IPTMTOJFGLXMQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.33, ALogP 2.19, HBA 6, HBD 2, PSA 76.26, QED 0.73
Compound (SMILES): CCCN(CCCCCc1ccc(O)c(O)c1)C1CCc2nc(N)sc2C1
InChIKey: CVHFBMSYCSPBIQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 389.57, ALogP 4.12, HBA 6, HBD 3, PSA 82.61, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1.Cl
InChIKey: XMTKEGDGQPITTE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 428.99, ALogP 1.93, HBA 5, HBD 2, PSA 95.74, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(SCc1ccccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: PJHNRJBKJDCYJO-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.5, ALogP -0.09, HBA 12, HBD 3, PSA 181.36, QED 0.39
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: AHUDQFXYXAGUTH-PHLFQAOUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 728.04, ALogP 5.6, HBA 8, HBD 4, PSA 160.35, QED 0.18
Compound (SMILES): Cc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)cc1
InChIKey: UHWPAPQJAJGBDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 76.26, QED 0.73
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O
InChIKey: ZOOAHNPDMLZNMO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.42, ALogP 5.28, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)CCC2
InChIKey: NZGWRTVGHIZQDX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from dopamine D4 receptor (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.57, ALogP 3.09, HBA 6, HBD 0, PSA 58.14, QED 0.59
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccc(C(=O)NCc4ccccc4)cc3)cc2s1
InChIKey: BPMALYBQBZSLEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 416.51, ALogP 3.74, HBA 5, HBD 3, PSA 97.11, QED 0.45
Compound (SMILES): C[C@@H](C(=O)Nc1cc(-c2cccc(Cl)c2)no1)[C@@H]1CCN(C#N)C1
InChIKey: MLSIFLHNCUDDIH-DGCLKSJQSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 344.8, ALogP 3.37, HBA 5, HBD 1, PSA 82.16, QED 0.86
Compound (SMILES): O=C1CCc2ccccc2N1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: HZVGBWBVVRIGJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.55, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c(F)cccc12
InChIKey: NYBBKZPDXHQHTJ-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.42, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: LJJFRDYJWSRAOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 455.56, ALogP 3.52, HBA 6, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): Cc1cnn(C(=O)N(C)CCN(C)Cc2cccc(OCc3ccccc3)c2)c1
InChIKey: VTNRTCMDBFWJQI-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 392.5, ALogP 3.8, HBA 5, HBD 0, PSA 50.6, QED 0.59
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccnc(C(F)(F)F)c5)cc4)c12)CCC3
InChIKey: MKPUNAONBMYMOE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 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 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2
InChIKey: GPHILACXNMTZEE-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 cells
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.45, ALogP 2.19, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1C(=O)N[C@@H]1CCN(C#N)C1
InChIKey: ZJFNEBISFHZYQT-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 1, PSA 83.18, QED 0.86
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccncc1Cl
InChIKey: YOHLXLXTZIRRQL-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.81, ALogP 2.7, HBA 5, HBD 1, PSA 78.25, QED 0.85
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccccc2C#N)c1=O
InChIKey: VSCGDEDLDDOLCU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 2.66, HBA 6, HBD 1, PSA 97.01, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIKey: RGPJJWDHHVVIEM-MMYICMJWSA-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 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 917.17, ALogP -1.39, HBA 11, HBD 12, PSA 340.61, QED 0.03
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc5ccccc5c4)cc32)cc1
InChIKey: CELFRCHPJSSCQD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.97, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc4c(cn3)C(=O)NCC4)n2)cc1
InChIKey: HJCJRSPCSZPHGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 450.52, ALogP 1.86, HBA 7, HBD 2, PSA 131.17, QED 0.61
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(Cl)cccc3[nH]2)n1
InChIKey: VTLOIXAONSAVNQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 442.88, ALogP 3.04, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIKey: XQRIRXFOYKJRHF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.09, ALogP 5.48, HBA 6, HBD 1, PSA 67.18, QED 0.41
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCCC)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: CCQZNGVTACLZPG-FGZHOGPDSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.61, ALogP 4.06, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): COc1ccc(/C=C2/SC(Nc3ccc(OS(N)(=O)=O)cc3)=NC2=O)cc1
InChIKey: ZULWPYCDBWQARE-XNTDXEJSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 405.46, ALogP 2.36, HBA 7, HBD 2, PSA 120.08, QED 0.73
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: OZFKZRSQOJBXEO-QGZVFWFLSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.49, ALogP 3.49, HBA 6, HBD 3, PSA 120.86, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: ASTMYBRQVUGTAW-LIBILWKPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1653.91
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccccc4)cc3)cn2n1
InChIKey: RPGJGJRXGBZPLW-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 5.19, HBA 6, HBD 2, PSA 95.11, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: LGHFURZJMBZNQG-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 673.64, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3Cc3ccccc3F)cc2)cc1CC(=O)O
InChIKey: FPWFNQRLZHTUKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 633.64, ALogP 7.11, HBA 6, HBD 1, PSA 86.35, QED 0.15
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)C3CCCCC3)CC2)cc1
InChIKey: TXKXRQGCDVSSHV-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 346.47, ALogP 2.8, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIKey: CMEXOVQOSRSISA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.44, ALogP 3.48, HBA 8, HBD 1, PSA 113.89, QED 0.47
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C5(C#N)CC5)nc34)CC2)CC1
InChIKey: SDHKQKBHUPVXAB-KESTWPANSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.64, ALogP 3.16, HBA 11, HBD 2, PSA 137.12, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4cccnc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YGVFXEOUMBAWQM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 471.48, ALogP 1.53, HBA 10, HBD 1, PSA 130.45, QED 0.42
Compound (SMILES): O=c1cc(O)c2c(=O)oc3ccc4ccccc4c3c2o1
InChIKey: LSJMJWVAYNKUIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 280.24, ALogP 2.76, HBA 5, HBD 1, PSA 80.65, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UHBSVMRXVMZOGP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.39, ALogP 2.17, HBA 5, HBD 1, PSA 83.88, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIKey: PZQCDTFVPWETSB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.44, ALogP 4.96, HBA 1, HBD 1, PSA 36.1, QED 0.54
Compound (SMILES): CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2cc(C(F)(F)F)ccc21
InChIKey: AWTFBJQOISNRMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.46, ALogP 5, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: SDZKXVDTGKYNIM-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 527.68, ALogP 2.58, HBA 9, HBD 2, PSA 116.34, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)cc1
InChIKey: MBRZQMVJQZNLNI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.66, ALogP 4.54, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): COc1ccc(F)c(-c2cc3c(cc2F)[C@H](Oc2cccc([C@H](C4CC4)[C@H](C)C(=O)O)c2)CC3)c1
InChIKey: YAABYOOBHDSLPO-JMUVHQMNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in absence of human serum by microbeta counting method
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 478.54, ALogP 6.92, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BXCAGETWQSFLOR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.96, ALogP 3.49, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(-c4ccc5c(c4)CNC5=O)c(F)cc3s2)o1
InChIKey: BZUIHOHFZQLGFE-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human HL expressed in human COS7 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.48, ALogP 1.25, HBA 9, HBD 3, PSA 170.17, QED 0.34
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(Br)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: GZLMFJUFDPMMCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 20470 nM (pChEMBL 4.690000057220459)
Descriptors: MW 484.4, ALogP 3.13, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
InChIKey: MECLZKNUCVTNAZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.33, ALogP 3.77, HBA 3, HBD 1, PSA 48.57, QED 0.67
Compound (SMILES): CC(O)(COc1ccccc1C(F)(F)F)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: BPQMRZSSLFEMFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole-cell voltage-clamp analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 465.36, ALogP 6.13, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(-c5noc(=O)[nH]5)ccc4n3CCOC)ccc21
InChIKey: LBFSKTSINNFQOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 453.5, ALogP 4.82, HBA 7, HBD 1, PSA 90.87, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(CCO)nc1-2
InChIKey: GQXGNNGECPLACJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.54, ALogP 5.12, HBA 5, HBD 2, PSA 67.51, QED 0.62
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)NC3CCNCC3)c2C)cc1F
InChIKey: HRXKNHNQWOZEEQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.48, ALogP 3.49, HBA 6, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): O=C(CCCCCNCc1ccc(O)c2ncccc12)Nc1ccccc1
InChIKey: UPYVBDNVXUYPAK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.46, ALogP 4.23, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(Br)cc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: DPAJDIHDDWLILL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 4557 nM (pChEMBL 5.340000152587891)
Descriptors: MW 536.38, ALogP 4.89, HBA 6, HBD 2, PSA 100.88, QED 0.35
Compound (SMILES): Brc1csc(CNCCc2nnc[nH]2)c1
InChIKey: IQRJKAYZCLHACQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 287.19, ALogP 1.96, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCN(c4ccccn4)CC3)c2C)n1
InChIKey: VWOZDOVBWYYSRA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.42, ALogP 0.93, HBA 7, HBD 1, PSA 100.01, QED 0.73
Compound (SMILES): c1ccc2cc(COC3C4CCC(N4)C3Oc3ccc(OCCSc4nc5ccccc5s4)cc3)ccc2c1
InChIKey: NDCIMZDNQDARQA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 554.74, ALogP 7.09, HBA 7, HBD 1, PSA 52.61, QED 0.15
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OC(C)C)CC(=O)N1
InChIKey: AFWZYUVXWFBKMD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 379.46, ALogP 4.09, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(OC)ccc2C(=O)O)c1=O
InChIKey: RGNLAHNPWJNRRK-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP8 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.47, ALogP 0.72, HBA 8, HBD 2, PSA 119.79, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4cccnc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KGTQISVDSCUTHM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.56, ALogP 3.06, HBA 9, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(Cl)nc4)o3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: TWZQIMBWBKNGCQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 506.91, ALogP 1.58, HBA 11, HBD 1, PSA 143.34, QED 0.36
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CC2)CC3)nc1NC1CCOCC1
InChIKey: MPWQARZLUHZHMX-UHFFFAOYSA-N
Target: TEL/AXL (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.59, ALogP 3.04, HBA 7, HBD 3, PSA 105.4, QED 0.6
Compound (SMILES): Cc1nnc2sc(C(=O)c3ccc(F)cc3F)c(N)c2c1C
InChIKey: FYTYVWGYUISLBJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 319.34, ALogP 3.4, HBA 5, HBD 1, PSA 68.87, QED 0.74
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccco1
InChIKey: PBSWAVQHNZBRMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 375.41, ALogP 3.06, HBA 7, HBD 2, PSA 142.72, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: BUYSUQWVESYSFT-SPEQJPDHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 2462.88
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cccc(Cl)c1
InChIKey: RVFWMPGFWCBERG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): N#CN1CCC(Nc2ncc(-c3ccccc3)s2)C1
InChIKey: NGGCAOXWXCYHOJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 2.78, HBA 5, HBD 1, PSA 51.95, QED 0.87
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(S(N)(=O)=O)c2)o1
InChIKey: FFKDFDARKGAWHV-MRXNPFEDSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.54, ALogP 1.44, HBA 7, HBD 4, PSA 172.04, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ALAGLMDRJYRDJQ-JHLBEHPZSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4442.97
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc2s1
InChIKey: OCAITICZPJZAOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 328.35, ALogP 2.72, HBA 6, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): Clc1ccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1Cl
InChIKey: AIBVPXWOBQPPNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.22, ALogP 4.06, HBA 5, HBD 1, PSA 63.31, QED 0.77
Compound (SMILES): COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: NXECBTCRSKKHAT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 residues) using 5'-biotinylated/3'-FAM-oligonucleotide as substrate measured after 1 hr in presence of Adomet by fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 538.7, ALogP 5.05, HBA 8, HBD 1, PSA 65.99, QED 0.33
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIKey: GEVVUAXCPLJANF-KSZWDZKGSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 634.48, ALogP 2.35, HBA 10, HBD 4, PSA 169.66, QED 0.2
Compound (SMILES): C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)C2CC1
InChIKey: RLHPCSSGTQNSJN-YMHQTZQXSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Competitive antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition strychnine-induced intracellular calcium level by measuring strychnine EC50 at 30 uM by FLIPR assay (Rvb = 0.39 +/- 0.08 uM)
Measurement: EC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 250.34, ALogP 2.6, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(c2ccccc2)N2CCOCC2)cc1
InChIKey: RCZQUWVJXLDDCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.38, ALogP 1.56, HBA 5, HBD 1, PSA 98.93, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C)(C)C)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: HHDQUQFSUMZLMR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.52, ALogP 3.38, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: PUNWAIOJTMCELI-OFUZFLEOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 797.96, ALogP 5.58, HBA 7, HBD 6, PSA 175.97, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2cccc(Br)c2)=N/O)cc1
InChIKey: YGASHOXHYWAOPV-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.29, ALogP 1.79, HBA 5, HBD 3, PSA 121.85, QED 0.37
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12
InChIKey: BXTRFSPRTKFWOI-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): O=C1Nc2ccc(OCCc3ccc(F)cc3)cc2C1=O
InChIKey: HLNQCKYPVCWDIS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 285.27, ALogP 2.58, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: ZRYMWBZVLNRNSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 567.78, ALogP 7.03, HBA 7, HBD 3, PSA 96.76, QED 0.16
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4cnccn4)CC3)c1)C2=O
InChIKey: WEQXBZKVHWVNHQ-ZHZULCJRSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.47, ALogP 2.15, HBA 7, HBD 1, PSA 118.72, QED 0.6
Compound (SMILES): COc1ccc(N(Cc2ccc(F)cc2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: SKNVJEZUCGHGRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.64, ALogP 4.28, HBA 6, HBD 2, PSA 69.31, QED 0.29
Compound (SMILES): O=C(Cn1c(=O)sc2cc([N+](=O)[O-])ccc21)c1c[nH]c2ccccc12
InChIKey: JYPKETXAOXMKHS-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.36, ALogP 3.34, HBA 6, HBD 1, PSA 98, QED 0.35
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCC(C)(C)C3)c2C)n1
InChIKey: HOQZRTMRWIOMEJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 315.38, ALogP 1.44, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): CC1=C2COC(=O)[C@H](CO)[C@H]2[C@H](O)C1
InChIKey: QRRJKZPKFWDJHK-FTLITQJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of N-terminal GST-tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli assessed as inhibitory constant using pNPP as substrate preincubated for 10 mins followed by incubation with substrate for 30 mins and measured every 5 mins for 30 mins by Lineweaver-burk plot based Dixon plot analysis
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 198.22, ALogP -0.15, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: IFDXFTKNMQBNBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.67, ALogP 5.91, HBA 5, HBD 1, PSA 53.01, QED 0.26
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(C(C)C)c1
InChIKey: XTKFBIRQBZNNKC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 2892 nM (pChEMBL 5.539999961853027)
Descriptors: MW 529.7, ALogP 8.23, HBA 4, HBD 1, PSA 72.47, QED 0.23