lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: YJZKPXQCASVSAI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.34, ALogP 4.43, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.Cl
InChIKey: FPSBFLHMTYZRIP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.46, ALogP 2.89, HBA 5, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): CC(C)NC(CO)c1cc(F)c(N)c(C#N)c1
InChIKey: USZKQOWIOHELQY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as increase in cAMP accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 0.251 nM (pChEMBL 9.600000381469727)
Descriptors: MW 237.28, ALogP 1.31, HBA 4, HBD 3, PSA 82.07, QED 0.69
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1
InChIKey: SZRSVAZVGPOQDP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.28, ALogP 2.31, HBA 3, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Oc3ccccc3)cc2)c1
InChIKey: QSWRRFFOGWDKKI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 320.34, ALogP 4.76, HBA 3, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC(=O)Nc2ccccc2)ccc1O
InChIKey: PBRBOZMXARYISY-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14750 nM (pChEMBL 4.829999923706055)
Descriptors: MW 340.38, ALogP 2.56, HBA 4, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)ncnc2c1
InChIKey: BIVFCDXDOOMOKY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 433.9, ALogP 5.79, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): O=C(NCCc1ccc(N2CCCCC2)cc1)Nc1ccc(Cl)cc1
InChIKey: DZPYTGIRCMVVIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.89, ALogP 4.69, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](F)[C@@H]1O
InChIKey: SPZOHGTXTGPSCS-UTRMSSBJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.52, ALogP 0.67, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: LHRRQCPVFVGKNY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.45, ALogP 3.2, HBA 4, HBD 3, PSA 100.19, QED 0.61
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(F)c2)n3C)C1
InChIKey: WWRQGEFWPVTBSK-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 399.43, ALogP 2, HBA 8, HBD 1, PSA 98.06, QED 0.7
Compound (SMILES): Clc1cnc(CNc2cccc3sncc23)s1
InChIKey: YNPBXIWCLSEPHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4[nH]3)CN2)c1O
InChIKey: JHSBXLBFVPKGAF-VQTJNVASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 543.06, ALogP 3.79, HBA 6, HBD 5, PSA 124.71, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(CNc3cc(-c4cnc5cc(OCCO)ccn45)ncn3)cc2)co1
InChIKey: XTHHPTWTDZARDE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 442.48, ALogP 3.74, HBA 9, HBD 2, PSA 110.6, QED 0.37
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n(C)c23)CC1
InChIKey: BDLKWLFPAXLADC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 481.56, ALogP 3.96, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): COc1cc(C(=O)O)ccc1CN1CCC[C@H](OCc2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: AYOOXMXQFUFBKH-AHWVRZQESA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 500.42, ALogP 6.62, HBA 4, HBD 1, PSA 59, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc2[nH]ncc12
InChIKey: KCWIWQGNCLKDJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 184000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 186.14, ALogP 2.58, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2ccnc(C(F)(F)F)c2)[C@@H]1C
InChIKey: HJOMKCKCPKGETQ-JMQGSBJISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 621.62, ALogP 6.39, HBA 8, HBD 1, PSA 117.98, QED 0.24
Compound (SMILES): CCCCOc1cc2c(cc1OCCCC)C(=O)C(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: UIKSXDMGQAASBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.64, ALogP 6.93, HBA 4, HBD 0, PSA 38.77, QED 0.3
Compound (SMILES): O=C(O)c1ccc2ccc(CO[C@@H]3C=CO[C@H](CO)[C@@H]3O)nc2c1
InChIKey: ZGVBVJVFIXTFPT-BZUAXINKSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin-8 N terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 331.32, ALogP 1.08, HBA 6, HBD 3, PSA 109.11, QED 0.75
Compound (SMILES): CNC(=O)[C@H](C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: UUWPDDLIAFPROJ-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.54, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC1CCOCC1)C23
InChIKey: RUSPVSQZGAVFJC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 584.57, ALogP 3.52, HBA 8, HBD 1, PSA 91.65, QED 0.55
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCC(=O)N2c3ccccc3Sc3ccccc32)C1
InChIKey: CZOTVKAOVGNSQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 439.58, ALogP 5.85, HBA 4, HBD 0, PSA 28.48, QED 0.4
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)c3cc4cc([N+](=O)[O-])c(O)c(C)c4oc3=O)CC2)c1
InChIKey: DDGHZACQVGOXOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.48, ALogP 3.42, HBA 7, HBD 2, PSA 125.92, QED 0.35
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UBLFFLGXRLXSOW-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 5.88, HBA 5, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): C=C(C[C@H](O)C(=O)O)C(=O)O
InChIKey: UEBQCRUWROCTOK-BYPYZUCNSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of recombinant human GST-tagged TET2 (1099 to 1936 residues) expressed in Escherichia coli BL21 (DE3)pLysS assessed as reduction in 5hmc level incubated for 2 hrs by ELISA
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 160.12, ALogP -0.54, HBA 3, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): N=C(N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C(=N)N)c4)ccc2n3S(=O)(=O)c2ccccc2Br)c1
InChIKey: KKHFVGSLPGMASP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 622.55, ALogP 6.7, HBA 5, HBD 4, PSA 138.81, QED 0.12
Compound (SMILES): CCOC(=O)c1cc(C)cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)n1
InChIKey: XZOXFDNXNUDTJY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 384.22, ALogP 3.42, HBA 6, HBD 3, PSA 105.24, QED 0.41
Compound (SMILES): CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Cl)cc1
InChIKey: BRVHTHJIFYTNJL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.79, ALogP 2.32, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1ccc(C(C)CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: UFKQNPXJDUYGBV-JGWKBQBDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 675.54, ALogP 9.39, HBA 4, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): Cc1nc(-c2cccc(C#N)c2)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: LRNZBNKGAAZXIU-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 23880 nM (pChEMBL 4.619999885559082)
Descriptors: MW 509.52, ALogP 3.65, HBA 7, HBD 4, PSA 157.34, QED 0.26
Compound (SMILES): CN(C)c1nccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc12
InChIKey: WDJAGABOAFSGMP-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl
InChIKey: WAGPNQZRBOWQIM-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.75, ALogP 5.7, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(CCC(=O)OC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: UFQCNJWSOLWZHA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 595.48, ALogP 6.9, HBA 8, HBD 2, PSA 111.67, QED 0.15
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccccc12
InChIKey: NOFKROBSSXMMGR-SEZITJJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cell membranes measured after 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 483.57, ALogP 3.01, HBA 5, HBD 4, PSA 97.82, QED 0.43
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)c(C(N)=O)n1N
InChIKey: PENAJAQLAALQQB-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 493.96, ALogP 2.9, HBA 7, HBD 3, PSA 149.23, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Cc1ccccc1Cn1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: OLJBHNPXKIKASS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 489.04, ALogP 6.8, HBA 5, HBD 0, PSA 51.96, QED 0.32
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
InChIKey: KBPDHFGQIXJXCU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 371.85, ALogP 4.18, HBA 6, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2c(cnn2C)c1
InChIKey: DUHRDLUODNGVQE-GQCTYLIASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 292.34, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)CN1CC(C(N)=O)Oc2ccccc21
InChIKey: RUWKSMFFLIUJGB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 292.33, ALogP 1.08, HBA 5, HBD 1, PSA 81.86, QED 0.84
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cccc(Cl)c4)n3)CC2)c(=O)[nH]c1=O
InChIKey: MLSFWDCSGRONNR-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 426.9, ALogP 3.52, HBA 6, HBD 1, PSA 80.22, QED 0.67
Compound (SMILES): O=C(O)c1ccc2nc(CO[C@@H]3C=CO[C@H](CO)[C@@H]3O)[nH]c2c1
InChIKey: KHQQXFVNQRTING-YRGRVCCFSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin-8 N terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 320.3, ALogP 0.41, HBA 6, HBD 4, PSA 124.9, QED 0.63
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(C5CCCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: FUKYTTWUNYCSJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 671.75, ALogP 4.93, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): Cn1cc(NC(=O)c2cccc3c2CCN3c2cc(Cc3cc(F)c(F)c(F)c3)ccn2)cn1
InChIKey: HTDDTUHWJFLYTG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 463.46, ALogP 4.77, HBA 5, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOC/C=C\COc3cccc2c3)cc1OC
InChIKey: MDPYBQRKSBXYSJ-QCXYFFPESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccc5c(c4)CCCN5)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: LUWWXWHRTMTBOH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 558.71, ALogP 4.1, HBA 9, HBD 3, PSA 123.22, QED 0.24
Compound (SMILES): COc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)nc3)C2=S)cnc1C#N
InChIKey: BENAQGXYNPWMPR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at VP16-AR F877L mutant (unknown origin) transfected in human HepG2 cells cotransfected with ARE-LUC incubated for 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.58, ALogP 2.89, HBA 8, HBD 0, PSA 94.82, QED 0.6
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CGOKFXLGXPLHTI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP 4.43, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): N#Cc1cc2c(ccc3cc(-c4nnn[nH]4)c(=O)oc32)oc1=O
InChIKey: PNPXXABRYCUHBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.23, ALogP 0.95, HBA 8, HBD 1, PSA 138.67, QED 0.4
Compound (SMILES): Cn1cncc1-c1cc(Cl)ccc1O
InChIKey: JZCDKJVYBQVULZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 208.65, ALogP 2.45, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O
InChIKey: RZWGSABKMJMYTH-LCZFMCKCSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1452.75
Compound (SMILES): C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnc[nH]1
InChIKey: OKJLZDISZCWKJW-HOCLYGCPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 355.44, ALogP 2, HBA 4, HBD 2, PSA 90.98, QED 0.79
Compound (SMILES): COc1ccc(OC)c(-c2nc(C)c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[nH]2)c1
InChIKey: OWXOLWIOYFIMBU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.53, ALogP 4.53, HBA 5, HBD 1, PSA 81.28, QED 0.66
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=C(/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1
InChIKey: FELOCUIMYJNFEI-BOICIPTOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 505.31, ALogP -0.55, HBA 10, HBD 6, PSA 217.74, QED 0.25
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccc(C(C)C)cc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: CWJSKOHSMPHPHW-OMXLDXBASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 500.48, ALogP 5.26, HBA 6, HBD 2, PSA 110.3, QED 0.37
Compound (SMILES): Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCC(C#N)C4
InChIKey: BALQGRUVODPMAP-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.38, ALogP 4.46, HBA 4, HBD 2, PSA 94.04, QED 0.5
Compound (SMILES): Oc1ccc2c(c1O)CC[C@@H](NCC1CC(F)(F)C1)[C@@H]2O
InChIKey: BPELBQWDPXGOEU-DGCLKSJQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 299.32, ALogP 2.08, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1ccc(C(=O)O)cc1C2=O
InChIKey: IQZQGPILPZIYTL-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.26, ALogP 2.09, HBA 5, HBD 1, PSA 97.74, QED 0.57
Compound (SMILES): Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3cnnn3CC(F)(F)F)ccc2[nH]1)C1CCC(F)(F)CC1
InChIKey: LZLTUCLDYJBFCL-XOBRGWDASA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 620.51, ALogP 5.63, HBA 8, HBD 2, PSA 127.41, QED 0.23
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(F)cn3)n2)CC1
InChIKey: YDFUUAWSKOVBOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 24.32 nM (pChEMBL 7.610000133514404)
Descriptors: MW 344.37, ALogP 3.27, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIKey: ZDOGUAMAYSSYLX-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.56, ALogP 3.28, HBA 7, HBD 1, PSA 80.12, QED 0.54
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: QTVDJUHVCWKGDB-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.36, ALogP 4.78, HBA 5, HBD 1, PSA 67.33, QED 0.6
Compound (SMILES): COc1cccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)c1
InChIKey: NIYFTZDXFUCNNR-OWDVXBOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 592.78, ALogP 6.71, HBA 6, HBD 1, PSA 52.19, QED 0.3
Compound (SMILES): COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C#N)cc1)CCCCC2
InChIKey: WAOHPFHXTKBTTG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.47, ALogP 5.02, HBA 3, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JIWHUGYXRVIFMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 613.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.44, ALogP 1.68, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)CC(c1ccccc1)S3
InChIKey: HNIKTKHHFHVUMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 387.46, ALogP 4.14, HBA 6, HBD 0, PSA 56.89, QED 0.52
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2cccc(=O)n2C)CC1
InChIKey: VYBGJRVYJLEWNC-GPMSIDNRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.92, ALogP 4.52, HBA 3, HBD 1, PSA 51.1, QED 0.82
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)Cn2c(=O)c3nncn3c3ccccc32)cc1
InChIKey: KXFGYMPXLIBSKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 466.5, ALogP 3.55, HBA 7, HBD 2, PSA 110.39, QED 0.41
Compound (SMILES): NC(=O)C1CN(C(=O)c2cccnc2)c2ccccc2O1
InChIKey: UUENDBXDWQNKOB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 283.29, ALogP 0.97, HBA 4, HBD 1, PSA 85.52, QED 0.89
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)nn1-c1ccccc1
InChIKey: BQPLGDYXNYFAIU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.13, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3C)CC2)ccc1O
InChIKey: JIODEVUKWPGMRZ-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 366.46, ALogP 3.07, HBA 4, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QHMDDZOOLIQIDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 129.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.39, ALogP 4.52, HBA 4, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CCOc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12
InChIKey: VCYZTIOXWVBBMW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 440.91, ALogP 4.54, HBA 6, HBD 1, PSA 94.07, QED 0.44
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(Cl)ccc2Cl)o1
InChIKey: VEMCBTCUOBQROQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: ANNGDRKIZUKLFR-WUFINQPMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 458.65, ALogP 4.93, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): O=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccc5ocnc5c4)cccc32)s1
InChIKey: WFEINXVXGSOGOP-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 182.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 474.54, ALogP 4.2, HBA 7, HBD 1, PSA 99.77, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1OCc1cccc(C(=O)O)c1F
InChIKey: XDLLRBIWAAONNO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 294.71, ALogP 4.06, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: JZZWTXIQHYXBKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 468.41, ALogP 3.74, HBA 5, HBD 0, PSA 60.93, QED 0.6
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(N[C@H]3CC[C@@H](N)CC3)c2)ncc1C(F)(F)F
InChIKey: YDVWTCPBOQWSCS-PHIMTYICSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 406.42, ALogP 3.23, HBA 8, HBD 4, PSA 124.57, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)c1
InChIKey: BBYJGCHVDJJRDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.5, ALogP 3.83, HBA 6, HBD 2, PSA 105.56, QED 0.5
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: FPWXVWZFQXQWTH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 incubated for 2 hrs
Measurement: IC50 = 32.69 nM (pChEMBL 7.489999771118164)
Descriptors: MW 392.85, ALogP 3.9, HBA 5, HBD 3, PSA 87.14, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(Cl)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: DKSDCAGDWFXMHV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 431.97, ALogP 5.49, HBA 4, HBD 2, PSA 70.83, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n3cnnc23)cc1
InChIKey: MQRCRTVGRSJUFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 468.54, ALogP 4.57, HBA 7, HBD 2, PSA 101.28, QED 0.35
Compound (SMILES): O=C(NCC(F)(F)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: NXIDEMXSEIEVFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.73, ALogP 4.25, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): OCc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: ALVMITILHVYXEU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.42, ALogP 3.33, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YPQADVNIWPNLAV-VARMWWPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 146.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 3031.43
Compound (SMILES): CCC(=O)N1CC[C@@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: QFNLFZMBIFONJN-HXUWFJFHSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd > 310 nM (pChEMBL 6.508999824523926)
Descriptors: MW 505.62, ALogP 2.79, HBA 9, HBD 1, PSA 95.83, QED 0.55
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C3CCCO3)n1)CN(C)CC2
InChIKey: FNDCWRIFVHQCFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 474.57, ALogP 3.91, HBA 8, HBD 3, PSA 114.63, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cccc(-c5cc(=O)c6c(O)cc(O)cc6o5)c4)c3o2)cc1C
InChIKey: VVTVSTGUXRBSPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 249.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.52, ALogP 6.34, HBA 8, HBD 4, PSA 141.34, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1
InChIKey: RYXJODGSYYDLMF-RETQVLPCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 666.77, ALogP 4.41, HBA 10, HBD 2, PSA 139.88, QED 0.26
Compound (SMILES): COc1cc(F)c(Cn2c(S)nc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: QKSANLGUQDGCOL-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 357.77, ALogP 2.69, HBA 7, HBD 2, PSA 78.85, QED 0.56
Compound (SMILES): COc1cc2c(cc1F)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: BOYPHJXRHGRODI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 403.44, ALogP 4.72, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1Cc1ccccc1Cl
InChIKey: XOABSXKQEBXFFF-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 298.77, ALogP 3.92, HBA 2, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCN(c2cccc(CNCCO)c2)C1=O
InChIKey: HZNGQFXSSHVJIP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 3.96, HBA 5, HBD 2, PSA 74.27, QED 0.52
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCOCC2)cc(Cc2ccccc2)n1
InChIKey: XIXHFORODMAKBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.42, ALogP 1.94, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C(=O)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: NGIBNEVPRVRVCR-VQWGYEAZSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Cereblon in human Flp293T cells transfected with BRD4(BD2)-GFP fusion protein and mCherry reporter assessed as inhibition of dBET6-induced BRD4(BD2) degradation after 5 hrs fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 663.76, ALogP 4.67, HBA 10, HBD 4, PSA 161.96, QED 0.07