lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@@H]([C@@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-DMTFLBQBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): Cc1ccc2nc(Cn3cc(-c4cccc5[nH]ncc45)nn3)cn2c1
InChIKey: YGDFYIMJFFSOJR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 329.37, ALogP 2.83, HBA 6, HBD 1, PSA 76.69, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: VSVJBCKLXDHEJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 530.63, ALogP 5.38, HBA 7, HBD 3, PSA 117.54, QED 0.28
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cccc(CNc2ccc(C(=O)Nc3cccc(OP(=O)(O)O)c3)cc2CC2CCCCC2)c1
InChIKey: VXWVKNNTZUWRBR-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 631.64, ALogP 7.54, HBA 5, HBD 5, PSA 136.99, QED 0.11
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2COC2)s1
InChIKey: IYUIHMXHFZTCQS-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 433.88, ALogP 3, HBA 9, HBD 1, PSA 108.35, QED 0.59
Compound (SMILES): CC1(C(=O)Nc2nc3cc(Br)ccc3s2)CCCC1
InChIKey: CKOFQYJKPVCFRK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human A1AR assessed as inhibition constant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 339.26, ALogP 4.58, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2cccc4ccccc24)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCCNC3=O)NC1=O
InChIKey: AZPTZVSHHHSCTP-LVHUXHSGSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Binding affinity to N-terminal 6His-tagged GDP-bound Galphai1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1487.69
Compound (SMILES): CO[C@@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1n1c2ccc(O)cc2c2c3c(c4c5ccccc5[nH]c4c21)CNC3=O
InChIKey: CVYKUZZUQIUMOU-ZFQPRLDKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487.51, ALogP 3.03, HBA 7, HBD 5, PSA 128.97, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: TWNBFLYFNRTBNB-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): CCC1(CC)CC(OCCCNCc2cccc(Cl)c2Cl)(c2ccccn2)CCO1
InChIKey: JFCMJHZNAYJRLV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.44, ALogP 6.15, HBA 4, HBD 1, PSA 43.38, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)c1cn(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: IXCZDEPCSYQGEL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.43, ALogP 4.26, HBA 6, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CC1(N2CCC(c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)CC2)COC1
InChIKey: LXFFTKFFLWJNAI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.92, ALogP 4.21, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): C#C[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIKey: OLSXNEOIZNGIMA-PBHICJAKSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 412.49, ALogP 1.7, HBA 4, HBD 4, PSA 126.31, QED 0.44
Compound (SMILES): O=C1CCc2ccc(Cc3cc4ccccc4[nH]c3=O)cc21
InChIKey: PUTFRGBESONOOF-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of recombinant IL4I1 (unknown origin) assessed as reduction in H2O2 production preincubated for 4 hrs followed by Phe/Tyr/Trp addition measured after 120 mins by fluorescence based analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 289.33, ALogP 3.25, HBA 2, HBD 1, PSA 49.93, QED 0.79
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn(C/C=C/c4ccccc4)nn3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: HPHGBUWCYWPRLF-SQIJLRSRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 742.87, ALogP 3.86, HBA 12, HBD 4, PSA 196.99, QED 0.22
Compound (SMILES): CC(C)N(C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12)C(C)C
InChIKey: OKXFQHMUKASRBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 230.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.63, ALogP 6.58, HBA 3, HBD 1, PSA 48.57, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2cc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: AKSNEURHIUMDFR-CHUNWDLHSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.38, ALogP -0.01, HBA 8, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4c(c3c2c1)CNC4=O
InChIKey: KMSMXKJVYSKIMF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 371.4, ALogP 4.22, HBA 3, HBD 3, PSA 79.14, QED 0.43
Compound (SMILES): [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2nnc(COc3cc(F)c(C#CCOC(=O)NC4CCN(C)CC4)cc3F)n2-c2cccnc2)C1([2H])[2H]
InChIKey: HVOGNLQAUBMVLW-OAGNVVAASA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 582.68, ALogP 4.73, HBA 9, HBD 1, PSA 94.4, QED 0.38
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: YCNVXHXTSJGTTJ-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 391.84, ALogP 3.23, HBA 8, HBD 1, PSA 99.12, QED 0.67
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3cccc(C(C)C)c3)c(=O)c2cc1OC
InChIKey: MAZYTHNXIZISCS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.54, ALogP 4.76, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)cc2Cl)cc1
InChIKey: CZAUJHUEPNIEBE-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 620.92, ALogP 7.06, HBA 6, HBD 2, PSA 113.45, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(F)ccc3n2C1c1ccoc1
InChIKey: CCVMJLPHCLUWDR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 341.34, ALogP 3.62, HBA 6, HBD 1, PSA 69.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: SHDJQHSRHVCNIF-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 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 620.55, ALogP 4.1, HBA 6, HBD 3, PSA 152.66, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIKey: VHCXOQQJJHOBPD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 883.47, ALogP 6.61, HBA 13, HBD 3, PSA 183.24, QED 0.12
Compound (SMILES): Cc1cccc(C)c1Oc1ccnc(NC2CCN(C(=O)c3cc4cc(NS(C)(=O)=O)ccc4[nH]3)CC2)n1
InChIKey: JGINKRJKWPFSSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 534.64, ALogP 4.46, HBA 7, HBD 3, PSA 129.31, QED 0.32
Compound (SMILES): Cn1nnnc1C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZPEVZETWORMUHX-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 386.86, ALogP 2.91, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)N(C)C
InChIKey: XJJUNPLLEJOSRF-APTRMMRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.53, ALogP 3.58, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(F)cc1F
InChIKey: IMGSUJKONOAIAC-UHFFFAOYSA-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 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 568.59, ALogP 2.84, HBA 9, HBD 4, PSA 158.19, QED 0.19
Compound (SMILES): CC(c1ccccc1)n1cc(-c2ncccn2)c(=O)[nH]c1=O
InChIKey: VAGXVEYCTABTOF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.31, ALogP 1.6, HBA 5, HBD 1, PSA 80.64, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCN(CC)CC1
InChIKey: QSYHYDWRWLHDMJ-MUAVYFROSA-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 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 598.75, ALogP 5.64, HBA 9, HBD 3, PSA 114.96, QED 0.24
Compound (SMILES): N=C(NC(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)OCc2ccccc2)o1
InChIKey: RNFGZMAJSQQAAD-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant His-tagged falcipain-2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence spectrophotometer assay
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.41, ALogP 3.23, HBA 7, HBD 3, PSA 130.72, QED 0.32
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: BCWWZZGWWRAFTN-MBXISCNBSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1445.22
Compound (SMILES): O=C1/C(=C/c2ccccc2)Oc2cc(OCCCCCCO)ccc21
InChIKey: ZQZXKRVATVDJCN-ZHZULCJRSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase (unknown origin) by spectrophotometeric analysis
Measurement: IC50 = 9012 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.4, ALogP 4.23, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN[C@H](CO)Cc2ccccc2)cc1
InChIKey: ANDQZKPHLWYWLP-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.68, ALogP 5.31, HBA 7, HBD 3, PSA 88.99, QED 0.23
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: ZBJILMPGEWOIDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.51, ALogP 5.81, HBA 4, HBD 2, PSA 81.33, QED 0.29
Compound (SMILES): CNc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: GWJDRIPNZRFLPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.45, ALogP 3.88, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: FFLZJHQACIRPJU-MBXISCNBSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1445.13
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OC
InChIKey: FLHRZRIACGUHCS-DHZHZOJOSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.56, ALogP 5.2, HBA 6, HBD 1, PSA 68.23, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(C(=O)NC3CCC(=O)NC3=O)c2)cc1Cl
InChIKey: URCPONFUJISESJ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.88, ALogP 2.51, HBA 4, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)C1CCCC1
InChIKey: DHNRALKCONYDTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.48, ALogP 4.15, HBA 6, HBD 1, PSA 71.95, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)nnn1Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIKey: ZMBFFBOMUBIJGL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 661.61, ALogP 5.2, HBA 8, HBD 1, PSA 105.48, QED 0.25
Compound (SMILES): Cc1cc(F)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: PKNLXDCEFOGZKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.36, ALogP 2.75, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC34CC4)ncnc12
InChIKey: YMVWWSQQOYBNMU-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 526.52, ALogP 4.65, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CC(=O)N(CC#Cc1ccc(C)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWRSRJPJBPOMTP-CIQXWFTPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 495.97, ALogP 1.68, HBA 7, HBD 3, PSA 134.57, QED 0.36
Compound (SMILES): COc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3ccc4occ(C)c4c3)c(=O)c2cc1OC
InChIKey: AWXHTAXRRSVLCU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.49, ALogP 4.64, HBA 6, HBD 0, PSA 73.91, QED 0.44
Compound (SMILES): Cc1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: GMIHQSYXXAXWAY-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.33, ALogP 5.35, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): Cc1ccc(C)c([Se]C(C)(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: QUWYIGWBADKYRQ-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.44
Compound (SMILES): COc1ccc(Cc2cnn(C)c2)nc1-c1cccc(OC(F)F)c1
InChIKey: LKVHWNDBYUTOIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.35, ALogP 3.68, HBA 5, HBD 0, PSA 49.17, QED 0.68
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(Cl)c2)cc1
InChIKey: PGKACLAVSATAEJ-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 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.82, ALogP 8.05, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): O=C(O)c1cc(-c2ccccc2C2CCNCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: XLZKHQRZPIQSRJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP production preincubated for 0.5 hrs followed by UDPG stimulation by cAMP-glo analysis
Measurement: IC50 = 5214 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2ccno2)cc1
InChIKey: LHZMPABSEBYCOC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 497.47, ALogP 5.98, HBA 5, HBD 2, PSA 97.22, QED 0.29
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)cc1
InChIKey: WSCZLTGYYUPIAA-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 374.45, ALogP 4.05, HBA 4, HBD 3, PSA 89.7, QED 0.47
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: HMOKQHPKDKGUSD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 416.49, ALogP 2.16, HBA 7, HBD 2, PSA 92.8, QED 0.48
Compound (SMILES): COc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: VWNWDOSJLNDZOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.55, ALogP 3.79, HBA 9, HBD 2, PSA 115.33, QED 0.43
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCN)CC1
InChIKey: HXXWBJFWNWASSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.54, ALogP 3.93, HBA 6, HBD 3, PSA 105.28, QED 0.47
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: SAVWNZLUJTUPPS-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 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 570.12, ALogP 4.99, HBA 7, HBD 6, PSA 140.3, QED 0.12
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCC3F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: MZYMVXVZABXBMW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.48, ALogP 2.11, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QHHLXDVSQWTZKV-IQXBEGSMSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1809.04
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4cccc(OCCN5CCOCC5)c4)[nH]n3)cc2)no1
InChIKey: QWIQJPNGWXCURQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.63, ALogP 5.38, HBA 7, HBD 3, PSA 117.54, QED 0.28
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(O)cc2)cc1.[I-]
InChIKey: RNMVLBRYQCZEKP-USRGLUTNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.49, ALogP 4.82, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)cnc2-c2ccc(OC)cc2)cc1
InChIKey: OELIVNXEBZGJGO-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 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 483.52, ALogP 4.48, HBA 6, HBD 3, PSA 109.78, QED 0.25
Compound (SMILES): OCCc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: UUUOFJGJLOSWFW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 238.29, ALogP 2.76, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): CC(C)(C)n1nc(-c2nc3cc(F)ccc3[nH]2)cc1-c1ccco1
InChIKey: UTBNMHVUUDDEMV-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 64.13 nM (pChEMBL 7.190000057220459)
Descriptors: MW 324.36, ALogP 4.58, HBA 4, HBD 1, PSA 59.64, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(N4CCOCC4)cc3)cc3[nH]ccc23)cc1
InChIKey: UPLGZSBFZVNPLL-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.53, ALogP 3.72, HBA 5, HBD 4, PSA 106.69, QED 0.25
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccncc5)cc24)CCCCC3)C1
InChIKey: CKFDGRDJABKGQA-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): COc1cc2c(C(=O)N3C4CCCC3CC4)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: MWBSMNPHBKGZED-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.56, ALogP 4.23, HBA 6, HBD 0, PSA 64.01, QED 0.57
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: GBCRFZDGOAATHA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc3ncccc3c2)C[C@@H]1C
InChIKey: FYFBGRAVKFDWNO-MRDQGFSESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD 1 assessed as dissociation constant by ITC analysis
Measurement: Kd = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 451.53, ALogP 5.9, HBA 4, HBD 2, PSA 82.53, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCC(=O)NO)o2)cc1
InChIKey: GCYPZBNRWVWHMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.32, ALogP 1.37, HBA 6, HBD 3, PSA 113.69, QED 0.4
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1
InChIKey: ZCJJLRSSRNBJIA-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCCN1CCCCC1
InChIKey: UGCOIDLITJIAAV-DHZHZOJOSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.6, ALogP 5.74, HBA 6, HBD 1, PSA 68.23, QED 0.28
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CNc1nc(=O)c(-c2ccccc2F)c2cc(C(F)(F)F)ccn12
InChIKey: RALIYVHBCPCGCS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 337.28, ALogP 3.56, HBA 4, HBD 1, PSA 46.4, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIKey: NYNFHQSIJDCJQN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 445.5, ALogP 3.94, HBA 7, HBD 2, PSA 113.94, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: ZJBYPBSYPDAGHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 263.34, ALogP 3.82, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCS(=O)(=O)CC3)C2)cc1
InChIKey: CGQATFJBHKJARM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 422.55, ALogP 3.85, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C3(N)CC3)CCN42)c1C(F)(F)F
InChIKey: LTDBPMRYCDSAEE-IRXDYDNUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 647.1, ALogP 3.63, HBA 10, HBD 2, PSA 135.96, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1OC
InChIKey: NZSDATKNGAEIHK-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 355.4, ALogP 4.72, HBA 5, HBD 0, PSA 48.65, QED 0.47
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-n2cncn2)cc1
InChIKey: VAZSMDMETIFIBH-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 507.97, ALogP 2.49, HBA 11, HBD 1, PSA 120.69, QED 0.37
Compound (SMILES): O=C(O)c1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: SHWAPMMNOZJRKU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of full-length 6His/GST-tagged recombinant human CDC25B using OMFP as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCN1CCCCC1
InChIKey: COHDCERHDJANPT-JXMROGBWSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 463.57, ALogP 5.35, HBA 6, HBD 1, PSA 68.23, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Cn3ccnc3)ccc2OC(F)F)c1
InChIKey: NRDSHIZIXMQUST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.29, ALogP 3.5, HBA 6, HBD 0, PSA 83.08, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: KXUCSUADPDQHDI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.57, ALogP 3.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: FDBZFCLYXBIXNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.4, ALogP 2.84, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)OCCO3)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: ORHHPSNLVCWQPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.49, ALogP 3.91, HBA 8, HBD 1, PSA 97.88, QED 0.67
Compound (SMILES): COc1cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(OC)c1
InChIKey: JKQZRBPODKZQGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 394.39, ALogP 2.32, HBA 9, HBD 2, PSA 130.32, QED 0.51
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2C[C@](C)(c3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: RCHFABFPBSXRDY-FGPAUOPCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.72, ALogP 5.31, HBA 3, HBD 1, PSA 60.85, QED 0.58
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCC(OCc2ccccc2F)CC1
InChIKey: FIKKUQPDHHFZLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: human P2X7 channel assay by automated patch-clamp: In order to directly monitor the block of P2X7 channel, an electrophysiological assay was developed and implemented on the QPatch16X automated electrophysiology instrument.HEK-293 cells expressing the P2X7 channels were cultured in modified EMEM.72 hours before experiment, 5 million cells were seeded onto T225 flasks. Just before the experiment cells were washed twice, detached from the flask with trypsin-EDTA, re-suspended in the suspension solution and placed on the QPatch 16x.The compounds (20 mM in a 100% DMSO) stored at −20° C. were prepared the day of the experiment (a first dilution 1:20 in 100% DMSO to prepare a 1 mM stock solution, then a 1 microM solution in external solution+a serial dilution 1:10).The standard whole-cell voltage clamp experiments were performed at room temperature. For these experiments the multihole technology was used and the data were sampled at 2 KHz.The intracellular solution contained (mM) 135 CsF, 10 NaCl, 1 EGTA, 10 HEPES, (pH 7.2 with CsOH) whereas the extracellular contained (mM) 145 NaCl, 4 KCl, 0.5 MgCl2, 1 CaCl2, 10 HEPES, 10 Glc (pH 7.4 with NaOH).After establishment of the seal and the passage in the whole cell configuration, the cells were held at −80 mV. The P2XR7 current was evoked by applying 100 microM of BzATP alone (4 times) and then in the presence increasing concentrations of the compound under investigation (1, 10, 100 and 1000 nM).The pre-incubation periods 5 to 8 contain increasing concentrations of the compound of interest (1, 10, 100 and 1000 nM), as illustrated in FIGURE.The maximal inward current evoked by BzATP in absence or presence of increasing concentrations of the compounds under investigation was measured and normalized. The potential modulatory effect was measured as % of control and as IC50 determined fitting the dose-response curves data with the following equation:Y=100/(1+10^((Log IC50-X)*HillSlope))where:X: log of concentrationY: normalized response, 100% down to 0%, decreasing as X increases.LogIC50: same log units as XHillSlope: slope factor or HS, unitless.
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.02, ALogP 5.54, HBA 5, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1cc(C#N)cn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: QFKPVAPJDDIFHE-HXUWFJFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 422.49, ALogP 3.3, HBA 7, HBD 1, PSA 106.24, QED 0.72