lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCC4CC4)cc3n2)CC1
InChIKey: YSZZAUQYYQVUPX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.52, ALogP 3.27, HBA 7, HBD 1, PSA 92.59, QED 0.52
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cc(F)cc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HJOHSTGUQRAOEN-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.91, ALogP 6.3, HBA 5, HBD 2, PSA 104.22, QED 0.26
Compound (SMILES): N[C@@H]1c2ccccc2OC12CCN(c1nc3[nH]nc(N4CCCc5ncccc54)c3nc1C(F)F)CC2
InChIKey: CYOCDZKVBNLURV-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 504.55, ALogP 4.2, HBA 8, HBD 2, PSA 109.08, QED 0.43
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: ZHQZAFCOCGENSL-ZVAWYAOSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 515.57, ALogP 1.94, HBA 9, HBD 2, PSA 123.5, QED 0.51
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCC(C)c3ccccc3)n2)cc1OC
InChIKey: RQRWHASNFCYMNY-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.41, ALogP 3.29, HBA 6, HBD 1, PSA 86.48, QED 0.69
Compound (SMILES): COc1ccccc1-n1cnc2cc(NC(=O)CCc3ccccn3)ccc21
InChIKey: BKTXNAPETZHJFU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.43, ALogP 4, HBA 5, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1ncc(C(N)=O)cn1
InChIKey: SHIPROYIEFZFBB-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.57, ALogP 1.48, HBA 11, HBD 4, PSA 197.96, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(-c3cccnc3)cs2)c(OC)c1
InChIKey: FCEVWHIHGSZYEF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.37, ALogP 3.89, HBA 5, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CC(=O)n1c2c(c3ccccc31)Oc1nc(C)[nH]c(=O)c1C2c1ccccc1
InChIKey: SQZUTUIJWZXJAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.4, ALogP 3.98, HBA 5, HBD 1, PSA 76.98, QED 0.48
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(C(=O)N(C)C)c2)o1
InChIKey: RHOVJAVOHCRZDY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 3741 nM (pChEMBL 5.429999828338623)
Descriptors: MW 613.68, ALogP 3.78, HBA 11, HBD 3, PSA 175.43, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GKNVJEBAUPNEBM-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 3436.96
Compound (SMILES): COc1cccc(Cn2c(C)ns/c2=N\C(=N\c2ccccc2)c2ccccc2)c1
InChIKey: GFDUBAPYJXBWOO-MRAZZECGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in human CFBE41o- cells coexpressing HS-YFP incubated for 25 mins by microplate reader based analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.53, ALogP 4.99, HBA 5, HBD 0, PSA 51.77, QED 0.34
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3cc(F)ccn3)cc2)cc1.Cl
InChIKey: VENPNVQFKPZSBZ-ZFJWLXRFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 477.58, ALogP 4.53, HBA 5, HBD 1, PSA 77.68, QED 0.46
Compound (SMILES): C[C@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1ccc(Br)cn1
InChIKey: DLMZWVVEARAWSJ-QWHCGFSZSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.36, ALogP 4.59, HBA 4, HBD 2, PSA 79.78, QED 0.62
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](C(N)=O)C2)n2nccc2n1
InChIKey: QJDPFNVZMDHWNZ-MGCOHNPYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 273.34, ALogP 1.53, HBA 5, HBD 2, PSA 85.31, QED 0.88
Compound (SMILES): COc1ccc(-c2cccc(-c3ccc(OC)cc3OC)c2)c(OC)c1
InChIKey: LCVVIEZTMKMBGN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): CC1(c2cncc(-c3ccc(C#N)c(F)c3)c2)OCCO1
InChIKey: CBHSNRNLBRMIEA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 284.29, ALogP 2.98, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(CCc2cc(C(F)F)cc(N)n2)c1.Cl.Cl
InChIKey: VTNXRVXQDXORPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 355.38, ALogP 3.77, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C/CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ACSHUAQTLUTMDJ-BFJBMLSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1150.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)[O-].[Na+]
InChIKey: ZUEUBVZFTGWFKO-YFBFILOSSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 642.8, ALogP 1.56, HBA 9, HBD 6, PSA 200.23, QED 0.12
Compound (SMILES): N#Cc1ccc(C(Cc2ccc(O)c(Br)c2)n2cncn2)cc1
InChIKey: YEUJCSDRAWACRY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.2099 nM (pChEMBL 9.680000305175781)
Descriptors: MW 369.22, ALogP 3.45, HBA 5, HBD 1, PSA 74.73, QED 0.76
Compound (SMILES): CNC(=O)[C@H]1CCCN(C(=O)c2cc(N3CCN(C)CC3)ccn2)C1
InChIKey: TUWXRZKZQFXMJU-AWEZNQCLSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 0.43, HBA 5, HBD 1, PSA 68.78, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NCCCn1nnc2c1-c1ccccc1CN(C(=O)CCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C3/N(C)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)[O-])ccc31)c1ccccc1-2)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)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](CC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: JIPJRVMXHZGMSD-HLCUQBAXSA-N
Target: GDNF family receptor alpha-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UXV0
Assay: Binding affinity to C-terminal polyhis-tagged recombinant human GFRAL (19 to 351 residues) expressed in HEK293 cells assessed as dissociation constant by flow cytometric analysis
Measurement: Kd = 8.98 nM (pChEMBL 8.050000190734863)
Descriptors: MW 4252.91
Compound (SMILES): Cc1cc(F)cc(CNc2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1
InChIKey: OWMJGMLLCZWCLH-ODLFYWEKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.39, ALogP 4.57, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(CCC(=O)O)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
InChIKey: UHSOCFWZZLCJDE-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 498.59, ALogP 2.13, HBA 10, HBD 5, PSA 185.05, QED 0.21
Compound (SMILES): Cc1cc(OCCCN2CCOCC2)cc(C)c1-c1cccc(COc2ccc([S+]([O-])CC(=O)O)cc2)c1
InChIKey: IQSWKAJRBRCWQF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 66.72 nM (pChEMBL 7.179999828338623)
Descriptors: MW 537.68, ALogP 4.84, HBA 6, HBD 1, PSA 91.29, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
InChIKey: AAAKGTUHALVVRF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.44, ALogP 4.09, HBA 5, HBD 2, PSA 80.04, QED 0.4
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1Oc1ccccc1
InChIKey: YSPSPKAWQHLAOW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 404.43, ALogP 2.84, HBA 8, HBD 1, PSA 103.41, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(C)cc1
InChIKey: RIFVVUUGERXWIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5603 nM (pChEMBL 5.25)
Descriptors: MW 412.45, ALogP 4.02, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CNCCO)c3)o2)cccc1-c1ccccc1
InChIKey: ZHIFDQMCDFLNSO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 461.59, ALogP 5, HBA 7, HBD 2, PSA 80.41, QED 0.24
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(I)cc21
InChIKey: JGZUWKWACANJOH-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.15, ALogP 4.81, HBA 4, HBD 2, PSA 70.56, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(CN3CCN(c4ccc(F)cn4)CC3)cnc2cc1C1CC1
InChIKey: LWBOOOCSKSMAOW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 4 hrs by fluorescent polarization assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 379.44, ALogP 2.66, HBA 5, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(O)cc1
InChIKey: IUDPSGPAEIGLED-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 346.43, ALogP 4.26, HBA 5, HBD 2, PSA 76.96, QED 0.57
Compound (SMILES): Cc1nc(-c2cc(C#N)c3c(c2)CCC(C)(C)O3)sc1C(=O)O
InChIKey: JBQHXCXYSGOSCC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO measured after 30 mins
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 328.39, ALogP 3.79, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(-c2cccc(C(=O)OC)c2)cc1.Cl
InChIKey: YIDNHXSHEUVCAS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 362.43, ALogP 3.25, HBA 6, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6cc(Cl)cc(Cl)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
InChIKey: KXPHYKKVBFGLGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase profiling assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 733.68, ALogP 7.88, HBA 9, HBD 4, PSA 140.15, QED 0.14
Compound (SMILES): COCCOCCOCCOc1ccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)cc1
InChIKey: CNWFAPYYHZIFRD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.58, ALogP 4.32, HBA 7, HBD 1, PSA 81.73, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(/N=C(\N)NC(C)=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: KGLNBNYPUBQKPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 553.04, ALogP 3.35, HBA 5, HBD 2, PSA 138.81, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChIKey: KOFFFCYDNFWYBZ-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 367.41, ALogP 0.99, HBA 8, HBD 2, PSA 120.84, QED 0.64
Compound (SMILES): C=C1/C(=C\C=C(/CC)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2)C[C@@H](O)C[C@@H]1O
InChIKey: LEJUFRSKGGKGDS-JRJKOMHBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to full length human VDR by Competitive binding assay
Measurement: IC50 = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 502.5, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: CQIISAQTEOPYEE-BTANPKBMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 833.28, ALogP 1.82, HBA 9, HBD 7, PSA 254.4, QED 0.12
Compound (SMILES): C=CC(=O)NC1CCCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)C1
InChIKey: MNKBXGAJWQCILM-JJKBQAIRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 2, PSA 99.69, QED 0.53
Compound (SMILES): Nc1nn(-c2ccccc2F)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: TXVUKBGRTQGQFC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 370.34, ALogP 1.04, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC1CCCC1
InChIKey: LXJOOXWJPINXPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 583.55, ALogP 5.39, HBA 3, HBD 2, PSA 112.51, QED 0.31
Compound (SMILES): O=C(NCC1CCNCC1)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: XQNOWBKVNDCBHZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 509.56, ALogP 4.45, HBA 7, HBD 3, PSA 97.4, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)oc3ncnc(NC)c23)c1
InChIKey: GOAJTHJUMKTUOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 468.56, ALogP 4.47, HBA 7, HBD 2, PSA 86.53, QED 0.4
Compound (SMILES): O=C(Cn1c(=O)c2ccc(C(F)(F)F)nc2n2ncc(C(F)F)c12)Nc1ccc(F)cn1
InChIKey: MTGISWZIPPEVQE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor transfected in CHO cells assessed as inhibition of alpha,beta-methylene ATP induced intracellular calcium level preincubated for 10 mins followed by alpha,beta-methylene ATP addition and measured immediately by bioluminescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.31, ALogP 3.17, HBA 7, HBD 1, PSA 94.18, QED 0.48
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)N3CCN(CCCCCCCCCCCCCN[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)N1C(=O)CCl
InChIKey: XQGWKMPLXWKSTO-ZVCIKWEESA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Induction of GPX4 degradation in human HT-1080 cells measured for 6 hrs by Western blot analysis
Measurement: EC50 = 23.26 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1119.91
Compound (SMILES): Clc1ccc2c(c1)OC1(C=C2)CCCNCC1
InChIKey: VXVPFXZSVUGRPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 249.74, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(S(C)(=O)=O)c2)s1
InChIKey: FOYGXLSIWOEMDV-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.47, ALogP 2.57, HBA 8, HBD 1, PSA 111.14, QED 0.7
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC(C(=O)NN(C)C)C1
InChIKey: QOEKXSWMAIPHGQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 37.04 nM (pChEMBL 7.429999828338623)
Descriptors: MW 536.07, ALogP 5.26, HBA 6, HBD 1, PSA 63.27, QED 0.42
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCCNCCCF)c2)N1CC1(F)COC1
InChIKey: CAPOPIKHLWHYAM-NFQMXDRXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 483.6, ALogP 4.96, HBA 4, HBD 2, PSA 49.52, QED 0.38
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: MQEGGLKJFKEMEC-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.42, ALogP 3.63, HBA 8, HBD 3, PSA 106.57, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CC5CCC(C4)N5C)ccc23)c(C)c1
InChIKey: APORIYKJQKKECQ-XEVCZEQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 446.55, ALogP 4.15, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3ncc(Cl)c(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: WCPITJJFBUIGLD-ZDADTQBUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 3047 nM (pChEMBL 5.519999980926514)
Descriptors: MW 621.15, ALogP 5.49, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): COc1ccccc1Nc1nc(-n2nc(N)c3ccccc32)c2cc[nH]c2n1
InChIKey: PLNCUGPIWMFZPV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 371.4, ALogP 3.63, HBA 7, HBD 3, PSA 106.67, QED 0.45
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: ZOIOIBRNCQVPHU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.63, ALogP 4, HBA 7, HBD 0, PSA 55.01, QED 0.61
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccc2c(c1)OCO2
InChIKey: GDIXKQKLDMXXQH-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.7, ALogP 5.99, HBA 9, HBD 2, PSA 135.62, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(NCc3cn(-c4cccc(CNc5cc(F)cc(F)c5)c4)nn3)cc2C(=O)N2CCOCC2)CC1
InChIKey: PHTHFFYNGWRXFG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 602.69, ALogP 3.99, HBA 9, HBD 2, PSA 90.79, QED 0.3
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: NLIFNNOOQXQMIU-SFTDATJTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 430.51, ALogP 2.26, HBA 4, HBD 2, PSA 116.29, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C(=O)Nc1ccccc1
InChIKey: PPBHCWKIAYUMIN-SFTDATJTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 496.56, ALogP 2.29, HBA 6, HBD 4, PSA 156.69, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)c1C
InChIKey: VXHZATHSABFUEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 484.62, ALogP 2.15, HBA 5, HBD 1, PSA 104.02, QED 0.72
Compound (SMILES): Cc1cccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: AEGQEIHBQPMKMF-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): O=C(CNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: FJZUJFKQNHAWKX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 2.06, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2cc(OC)cc4ccccc24)n3C)C[C@@H]1CC#N
InChIKey: PRTLTAOZXCFDQA-ZEQRLZLVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.71, ALogP 4.39, HBA 9, HBD 0, PSA 99.75, QED 0.28
Compound (SMILES): Cc1ncsc1-c1cc(Cl)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(Cl)c1
InChIKey: BSWRXPTUBLMAJW-QGCDCVKKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 592.55, ALogP 3.84, HBA 7, HBD 3, PSA 135.42, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(-c3ccc(N)cc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: OFBIREAQYVNBGM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 414.52, ALogP 3.41, HBA 7, HBD 3, PSA 98.99, QED 0.44
Compound (SMILES): CN1CCN(c2nc(N)nc(CCC[Se]c3ccccc3)n2)CC1
InChIKey: LMXPHPCSIWBOGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 391.38
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)cc2)CC1
InChIKey: WJOMGMMMTPRNLX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 520.41, ALogP 7.89, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)S(=O)(=O)C1CC1)C2
InChIKey: UDJFQHYDFOQZCJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 557.13, ALogP 3.52, HBA 6, HBD 1, PSA 102.01, QED 0.38
Compound (SMILES): O=C(CCn1ccc(-c2ccc(F)cc2)cc1=O)c1ccc2c(c1)OCCO2
InChIKey: PJTKHIFDZKRHJB-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.39, ALogP 3.7, HBA 5, HBD 0, PSA 57.53, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: CPTVWYCNJGYSDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 552.04, ALogP 5.33, HBA 9, HBD 2, PSA 115.66, QED 0.25
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCCCCO[N+](=O)[O-])c4ncnc(N)c34)ccc2o1
InChIKey: CGZSASWEMXTDDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 12.49 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.47, ALogP 2.5, HBA 13, HBD 2, PSA 200.34, QED 0.13
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(-c3ccn(C)n3)c2)s1
InChIKey: PWEXXDUJAYYNDX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.47, ALogP 3.57, HBA 8, HBD 1, PSA 94.82, QED 0.54
Compound (SMILES): c1coc(CNc2ncc(-c3ccc4cc[nH]c4c3)c3nncn23)c1
InChIKey: GTAIUIGWHRKAIL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 22.31 nM (pChEMBL 7.650000095367432)
Descriptors: MW 330.35, ALogP 3.48, HBA 6, HBD 2, PSA 84.04, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC/C=C\CCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(C)C)C(=O)O
InChIKey: GFAQQCAFRJPPLP-HGEZHSTHSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Binding affinity to TEAD 3 (unknown origin) assessed as dissociation constant by fluorescence polarisation assay
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1202.44
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2cccc(Cl)c2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: RUEXRKUUQHDIHB-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.02, ALogP 5.07, HBA 6, HBD 2, PSA 93.25, QED 0.34
Compound (SMILES): NCCCN1CCc2cc(NC(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: CIZWEDIRIZHQOL-XHICYHHKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.55, ALogP 3.74, HBA 3, HBD 3, PSA 70.39, QED 0.7
Compound (SMILES): CCNc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: OMOLFGUXCROWTD-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 418.5, ALogP 4.27, HBA 7, HBD 2, PSA 91.52, QED 0.37
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2cc(Cl)c(OC(F)(F)F)c(Cl)c2)cc1
InChIKey: LKIZWLCHIRQWCX-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 655.36, ALogP 7.71, HBA 6, HBD 2, PSA 113.45, QED 0.17
Compound (SMILES): Cc1[nH]c(C(=O)N(C)c2nc3c(O)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: YSTGAOGNUQQMSL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 400.24, ALogP 3.92, HBA 5, HBD 3, PSA 106.52, QED 0.62
Compound (SMILES): N#CC[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1cccc(Cl)c1
InChIKey: HLTPWENDLOJZLQ-KRWDZBQOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.8, ALogP 4.25, HBA 3, HBD 2, PSA 81.57, QED 0.71
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=C1C(=O)Nc2ccccc21
InChIKey: ZJVLLPBQBFOBLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.47, ALogP 2.45, HBA 7, HBD 3, PSA 108.37, QED 0.58
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: JGJABYQWCCWLPP-QVTJDRNWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 131.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 359.43, ALogP 2.23, HBA 6, HBD 1, PSA 72.39, QED 0.79
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: DGXXRQNAGODTPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 493.58, ALogP 4.41, HBA 6, HBD 2, PSA 96.3, QED 0.51
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCF)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: BBPLRBWLQWBZIO-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.6, ALogP 4.62, HBA 7, HBD 1, PSA 113.6, QED 0.39
Compound (SMILES): Fc1ccc(-n2cc(COc3ccnc4cc(Cl)ccc34)nn2)cc1F
InChIKey: KQZUOMYWSLIRHQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 25640 nM (pChEMBL 4.590000152587891)
Descriptors: MW 372.76, ALogP 4.33, HBA 5, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)c(F)c4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: MXSVAJFTXRDZOR-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 467.39, ALogP 4.65, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H]3CCCN(C)C3)nn2C)c(Cl)c1
InChIKey: QLOHOGRMRUDDPM-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 362.86, ALogP 2.57, HBA 5, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(-c5ccc(F)cc5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: LSSYQGUESHFHCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.6, ALogP 6.2, HBA 7, HBD 1, PSA 90.52, QED 0.26
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)Cc1ccccc1)C2(C)C
InChIKey: BZVLOZPMGFZZFE-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.63, ALogP 4.71, HBA 5, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)c3cc(C)ccc32)cc1
InChIKey: PZPZVHFSJOGPBJ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 ATPase activity using ATP as substrate incubated for 10 to 20 mins by Biomol green reagent based ELISA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.43, ALogP 4.41, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)ncc2OC)s1
InChIKey: LUJVNJIQXGTBJQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 371.42, ALogP 2.88, HBA 8, HBD 1, PSA 99.12, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(F)c2C)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: YNOSJBONZHCCCN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.55, ALogP 2.59, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): Cn1ncc2c(NCc3cccc(Br)c3)nc(NCC(N)c3ccccc3)nc21
InChIKey: QLLGPVUZRXXLIV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.36, ALogP 3.85, HBA 7, HBD 3, PSA 93.68, QED 0.39