lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(/N=N\c2ccccc2-c2ccccc2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: UQCJAOLEFGIAPF-YHZPTAEISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 365 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.01, ALogP 8.43, HBA 4, HBD 0, PSA 49.96, QED 0.23
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cc3c(F)cccc3Cl)s2)cc1OC
InChIKey: BHWYYHBSRYXAHR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 421.88, ALogP 4.12, HBA 6, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): C[C@@H](O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc3ccccc3c2)n1
InChIKey: DILISPNYIVRDBP-OAHLLOKOSA-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 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 3.34, HBA 7, HBD 2, PSA 99.65, QED 0.53
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CCCCN)c3-c3ccc(C#N)cc3)ccc21
InChIKey: SZEIPAHADBWABM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 420.52, ALogP 4.87, HBA 6, HBD 1, PSA 85.45, QED 0.4
Compound (SMILES): COc1ccc(C)c(Nc2nc(=O)cnn2Cc2cncc(F)c2)c1
InChIKey: AQEUJLBNTRSYME-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.35, ALogP 2.28, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(CN5CCN(C)CC5)c4)c(F)c3)c2cc1OC
InChIKey: OEBPZFBWTPOUCV-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 545.62, ALogP 5.57, HBA 7, HBD 2, PSA 88.19, QED 0.3
Compound (SMILES): O=C1/C(=C/c2ccccc2)Oc2cc(OCCCCCCCCCCO)ccc21
InChIKey: QVEWSNIXFKHTQL-MOHJPFBDSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase (unknown origin) by spectrophotometeric analysis
Measurement: IC50 = 6154 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.51, ALogP 5.79, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): O=C(CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)Nc1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: UCLKUCIQBODFID-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.44, ALogP 4.24, HBA 10, HBD 5, PSA 171.07, QED 0.07
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(CCO)C(=O)CC1c1ccc(Cl)cc1
InChIKey: JTXOXAWPUWNLFU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.9, ALogP 3.67, HBA 5, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ccncc2Cl)c1
InChIKey: GSIAFKJGNRVHON-QPJJXVBHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.87
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1C3
InChIKey: PZRFDPDXAIKJRR-IHPCNDPISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 2.64, HBA 4, HBD 3, PSA 100.45, QED 0.61
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCCN3CCN(C)CC3)CC2)n1
InChIKey: NRVCFBJGIWYRGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 648.81, ALogP 2.38, HBA 13, HBD 0, PSA 91.15, QED 0.34
Compound (SMILES): C[C@H](NCC(O)CNC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: PBMPIEOCZIKIDZ-QHELBMECSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.54, ALogP 4.04, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Cl)c[nH]c12
InChIKey: JILIBLGKHJOIJX-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): CNc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)NCCCCCCCCNC(=O)COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(I)cc32)cc1Br
InChIKey: XAERRRRJFVSDIN-DBQHZJLUSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1376.51
Compound (SMILES): O=c1nc(NC2CC2)n2ccc(C(F)(F)F)cc2c1-c1cccc(F)c1
InChIKey: WZAXLMBMGKVQSY-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.31, ALogP 4.09, HBA 4, HBD 1, PSA 46.4, QED 0.71
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: XMVNHIKDSPHXHN-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 = 8793 nM (pChEMBL 5.059999942779541)
Descriptors: MW 508.41, ALogP 5.08, HBA 4, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3Cc2cccc(Br)c2)cc1
InChIKey: YOUYRBHTNJQDGW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 603.56, ALogP 7.53, HBA 4, HBD 1, PSA 75.05, QED 0.23
Compound (SMILES): c1ccc2c(c1)CCN2c1ncnc2cc3c(cc12)NCN3CCN1CCCC1
InChIKey: HOMYMXOXYOGBAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.5, ALogP 3.61, HBA 6, HBD 1, PSA 47.53, QED 0.74
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1)NO
InChIKey: FTTJVNDMLSFXDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 514.49, ALogP 2.99, HBA 6, HBD 6, PSA 165.31, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)CNC4=O
InChIKey: PKLVFEIRFHLZDT-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 367.45, ALogP 5.5, HBA 1, HBD 3, PSA 60.68, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccc(C4c5ccc(O)cc5Oc5cc(O)ccc54)c(C(=O)O)c3)C2)nc1
InChIKey: CWLHKJWOLFDCHM-QGZVFWFLSA-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 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 633.71, ALogP 3.69, HBA 9, HBD 6, PSA 187.34, QED 0.15
Compound (SMILES): OC(CNCc1ccccc1Cl)Cn1c2ccccc2c2ccccc21
InChIKey: AJNBLDNAEMQOMO-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 364.88, ALogP 4.6, HBA 3, HBD 2, PSA 37.19, QED 0.52
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(O[C@H]3CCOC3)cc2n1
InChIKey: ABUVVVLMOWRWIU-HNNXBMFYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.47, ALogP 4.03, HBA 7, HBD 2, PSA 98.5, QED 0.53
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)Cc1ccsc1)C2
InChIKey: BJQGQELGDVCRPN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 577.17, ALogP 4.85, HBA 6, HBD 1, PSA 84.94, QED 0.29
Compound (SMILES): O=C(Nc1ccnc2[nH]c(=O)n(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JKOKSACSYSGRDY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.27, ALogP 4.3, HBA 7, HBD 3, PSA 126.31, QED 0.35
Compound (SMILES): Cc1c(C(=O)O)ncn1Cc1ccccc1
InChIKey: HUGZJTRIKWMRAL-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.94, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)NC)CC3)CC2)c1Cl
InChIKey: IONAUXJNMRGVRI-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 407, ALogP 3.9, HBA 3, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)Cc1ccncc1)C2(C)C
InChIKey: FYHFPSGWNXSFBI-FAAHXZRKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 95.94 nM (pChEMBL 7.019999980926514)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(N2CCCC2)cc1
InChIKey: KWBLHEXHEVLKFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.33, ALogP 2.87, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: OIVBBDLBGUFDRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 5.25, HBA 6, HBD 2, PSA 97.39, QED 0.34
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccccc3)CC2)c2ccc(-c3ccc(F)nc3)cc2o1
InChIKey: REIIGCYBGMMKED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3538 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.2
Compound (SMILES): CC(C)c1cccc(-c2nc3cc(O)c(O)c(O)c3c(=O)[nH]2)c1
InChIKey: CXPAMFILYHWWOH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 7635 nM (pChEMBL 5.119999885559082)
Descriptors: MW 312.33, ALogP 2.83, HBA 5, HBD 4, PSA 106.44, QED 0.54
Compound (SMILES): N#Cc1ccc(N(CSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: GMCSSSNWIUQLHY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.46, ALogP 1.75, HBA 9, HBD 1, PSA 127.13, QED 0.47
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4c[nH]cn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BSCNZRRBABACDM-KSVNGYGVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.46, ALogP -0.88, HBA 11, HBD 5, PSA 182.02, QED 0.25
Compound (SMILES): Cc1cc(-c2cc(Br)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@@H]3CCOC3)s2)cn1
InChIKey: ISFGJEZFMDRAGP-SNVBAGLBSA-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 528.34, ALogP 4.09, HBA 9, HBD 1, PSA 108.35, QED 0.46
Compound (SMILES): Cn1nccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIKey: GCYLXRFIXDQDKB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells by FLIPR assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 353.28, ALogP 2.33, HBA 6, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AFPNEBYEAGGIPJ-MRXNPFEDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 332.32, ALogP 4.95, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: ZZENKETVKPWHAM-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 339.35, ALogP 4.15, HBA 2, HBD 3, PSA 77.75, QED 0.37
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)oc2c1
InChIKey: OYYFFGJDVNBOEF-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.47, ALogP 2.02, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NC2COC2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: PPRSMAKAABNDOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.46, ALogP 1.13, HBA 8, HBD 4, PSA 137.16, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2cc(O)c(O)c(O)c12
InChIKey: RQYAWCZKRYQAJC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.24, ALogP 1.41, HBA 6, HBD 5, PSA 126.67, QED 0.43
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)N1Cc2ccccc2C1=O
InChIKey: ZLJCDMXBPPBVSF-GWCFXTLKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 304.35, ALogP 1.26, HBA 3, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)C3CC3c3ccc(Br)cc3)CC2)cn1
InChIKey: WSJZQTUUVYTSRN-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.33, ALogP 2.94, HBA 4, HBD 0, PSA 62.74, QED 0.73
Compound (SMILES): O=C(Cn1ccc(-c2cc(Cl)ccc2Br)cc1=O)Nc1ccc(-c2nnn[nH]2)cc1
InChIKey: WALBQRAIWKKGSP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.73, ALogP 3.75, HBA 6, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): Cc1sc([Se]c2sc(C)c(-c3cccc(F)c3)c2C(=O)NC(C)C(=O)N2CCCC2)c(C(=O)NC(C)C(=O)N2CCCC2)c1-c1cccc(F)c1
InChIKey: MHCHEXSMXOLRBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly E4Y1 and ATP as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 835.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 797.85
Compound (SMILES): CCCC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CXVJTIIMLJZUJU-URHOCTSQSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.99, ALogP 2.15, HBA 7, HBD 3, PSA 134.57, QED 0.33
Compound (SMILES): Cn1cnc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)nc21
InChIKey: CNRJHWSMXXSLIV-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 536.35, ALogP 2.47, HBA 8, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: YVWDDCWVLNGLAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1151.29
Compound (SMILES): O=C(NCc1cn2cc(NCc3cccnc3)ccc2n1)c1cccc2[nH]ncc12
InChIKey: OHGHIZSGQNZRHK-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 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 397.44, ALogP 3.15, HBA 6, HBD 3, PSA 100, QED 0.41
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc(-c2cc(Cl)ccc2O)n1
InChIKey: NCPHBPHEMUDTST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) incubated for 10 mins
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.8, ALogP 3.13, HBA 6, HBD 3, PSA 96.95, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: UCHUAVXBPOYSNA-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3367.85
Compound (SMILES): O=C(CN1CCC1)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: GILVJABPOPBFRB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.57, ALogP 1.31, HBA 9, HBD 3, PSA 138.02, QED 0.4
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cccc4c3OCC4)n1)CN(C)CC2
InChIKey: MXIFTWCOJMYHBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 catalytic domain (1 to 346 residues) using His-tagged SLP76 as substrate assessed as reduction in substrate phosphorylation preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 446.51, ALogP 2.99, HBA 8, HBD 3, PSA 114.63, QED 0.53
Compound (SMILES): C#CCN(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: FWIOFRQQJLOZOT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 561.56, ALogP 6.17, HBA 7, HBD 0, PSA 76.63, QED 0.15
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCC(O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MZLXOTJGPASSIG-IOMWDEJLSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.49, ALogP -0.55, HBA 11, HBD 5, PSA 173.57, QED 0.34
Compound (SMILES): Cn1ncc2c1CN(Cc1ccccc1C(=O)NC1N=C(c3ccccc3)c3ccccc3NC1=O)C2
InChIKey: VXBFDTXVVQAEAI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.57, ALogP 3.48, HBA 6, HBD 2, PSA 91.62, QED 0.45
Compound (SMILES): CCCOc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: GDQUDCPQDRAEKX-PMVMPFDFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 497.64, ALogP 4.42, HBA 5, HBD 2, PSA 100.73, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](C#N)[C@@H]4C)nc3n2)c(F)c1
InChIKey: OCBXMZCWQXRDEH-WCQYABFASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 455.48, ALogP 1.8, HBA 8, HBD 2, PSA 140.97, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OP(=O)([O-])O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2.[Na+]
InChIKey: BSTRARQCJGLPFD-XXPMRREZSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 370.47, ALogP 5.55, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COC1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cc(C)cc(C(F)(F)CO)c4C)nnc(C)c3cc21
InChIKey: PTQJSAPNZBKBNS-FXBVVIMESA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 484.55, ALogP 4.65, HBA 6, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: TZQMARCGMVCRDN-GFCCVEGCSA-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 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)CC1)C2
InChIKey: DRKZKGNONHNGTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 565.71, ALogP 5.15, HBA 7, HBD 3, PSA 117.2, QED 0.16
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: DCCNZIMOOBWFDR-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.43, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccnc(-n2ccnc2)n1
InChIKey: WCJDOVGNRVROBV-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 283.27, ALogP 2.05, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COC(=O)c1cccc(C(=O)N2Cc3c[nH]c(=O)c4c(C)cc(n34)-c3cc(CS(C)(=O)=O)ccc32)c1
InChIKey: RXSBTEDKKORJTR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 505.55, ALogP 3.09, HBA 7, HBD 1, PSA 118.02, QED 0.43
Compound (SMILES): Cc1ccc(-n2cc3c(N(C)CCC(=O)NCc4ccc5sccc5c4)ncnc3n2)cc1F
InChIKey: UZISDMSLWIXCAE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.57, ALogP 4.62, HBA 7, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccsc1
InChIKey: AQWOCXZFPYNLRM-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.6, ALogP 2.97, HBA 9, HBD 3, PSA 146.16, QED 0.27
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3cccc(OC(C)C)c3)c(=O)c2cc1OC
InChIKey: GUUDOZXSKPOTIO-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.54, ALogP 4.42, HBA 6, HBD 0, PSA 70, QED 0.56
Compound (SMILES): C=C(Cl)COC(=O)c1cnc2[nH]ccc2c1
InChIKey: PHJGBVYTFZDCGX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 236.66, ALogP 2.47, HBA 3, HBD 1, PSA 54.98, QED 0.83
Compound (SMILES): N#Cc1ccc(N(CCCCOc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: KBIPKJKGIUTUEJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 30.97 nM (pChEMBL 7.510000228881836)
Descriptors: MW 428.47, ALogP 1.86, HBA 9, HBD 1, PSA 136.36, QED 0.48
Compound (SMILES): O=C1C=C(Sc2ccc(O)cc2)C(=O)c2c(O)cccc21
InChIKey: YBKODABFAUCIHI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.32, ALogP 3.15, HBA 5, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2cccc(F)c2)CC1
InChIKey: KMNDBCQYEQSJMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 592.46, ALogP 5.77, HBA 7, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(CC)c2)nc1C
InChIKey: XWYXTQLFEKLNIB-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 389.48, ALogP 2.95, HBA 6, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(Nc3cccc(C(F)(F)F)n3)nc(N3CCCCC3)n2)ccn1
InChIKey: KRUFYYHMKQGXJS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.41, ALogP 5.18, HBA 8, HBD 2, PSA 91.75, QED 0.48
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1ccc(Br)cc1F
InChIKey: PVDYZBQXTXPYJZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.23, ALogP 4.07, HBA 6, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): CC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: SLIHESPSIUDMQF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.44, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): CCCCC1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KYVADSDPTQDKGQ-WKAHRTSNSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 806.02, ALogP 6.27, HBA 5, HBD 3, PSA 127.92, QED 0.14
Compound (SMILES): C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-SNVBAGLBSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)cc2)cn1
InChIKey: XALZBUSDVMZUDE-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 541.67, ALogP 2.77, HBA 7, HBD 3, PSA 129.06, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: RGPTYLNPCNVHNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.61, ALogP 4.37, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(Br)cc3)cc2)cc1
InChIKey: HFEVWIWKJBVMMX-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 627.54, ALogP 5.67, HBA 5, HBD 3, PSA 113.76, QED 0.2
Compound (SMILES): COC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: GUQKCGGERCNVIP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 478.34, ALogP 5.4, HBA 7, HBD 0, PSA 74.31, QED 0.32
Compound (SMILES): O=C(c1ccc(/N=N\c2cccc(-c3ccccc3)c2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: ZLAOMXJMVMKJNA-YHZPTAEISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 365 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 503.01, ALogP 8.43, HBA 4, HBD 0, PSA 49.96, QED 0.23
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3cc(F)ccc3o1)C2
InChIKey: WSOVKNUCJPOFNS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 615.12, ALogP 5.75, HBA 6, HBD 1, PSA 98.08, QED 0.2
Compound (SMILES): Cc1cccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)c1
InChIKey: KBAYQHUPKINSKU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 34.56 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.5, ALogP 5.31, HBA 7, HBD 1, PSA 73.18, QED 0.38
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LOMRFUSHKYQYEU-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.92, ALogP 6.16, HBA 5, HBD 2, PSA 104.22, QED 0.27
Compound (SMILES): O=C(CCCNc1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: UNIGAJREYJGIJY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 479.39, ALogP 2.14, HBA 7, HBD 2, PSA 107.11, QED 0.48
Compound (SMILES): O=C(Nc1cc(F)c(O)c(F)c1)c1c(O)[nH]c(=O)[nH]c1=O
InChIKey: DFUCKWJYLHPGKA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1 (SLC22A12) activity: URAT1 (SLC22A12) activity was evaluated in a cellular uptake assay using a 96-well plate with stably transfected URAT-1/CHO cells. 3H-orotate was used as the test transport agent, which was measured in a liquid scintillation counter, using benzbromarone as a positive control, and DMSO and non-transfected CHO cells as negative controls (Solvo Biotechnology, Boston, Mass.). Over 7 concentrations (range, 0.01 to 150 μM), a semi-log plot (percent relative transport of oratate vs. time) was generated to determine the concentration at which 50% inhibition was observed (i.e., the IC50).
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.19, ALogP 0, HBA 5, HBD 5, PSA 135.28, QED 0.5
Compound (SMILES): COc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2cccs2)C1
InChIKey: XAKMNISRDIXWHA-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.43, ALogP 4.11, HBA 6, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): CC(C)(C)O[C@@H]1C[C@@H](C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)N(C(=O)OCc2ccccc2)C1
InChIKey: QYIPOLXXSPYNDW-HAGHYFMRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 459.54, ALogP 1.79, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): C#CCC(OC[C@H]1O[C@@H](n2cnc3c(NC(C)C)cc(Cl)nc32)[C@H](O)[C@@]1(O)C#C)(C(=O)O)C(=O)O
InChIKey: QNKJVGNYMAPMOY-PWKYIOIESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.9, ALogP 0.48, HBA 10, HBD 5, PSA 176.26, QED 0.18
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCCC[N+](C)(C)C)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: PCYVKYXVJNVOCE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 505.7, ALogP 6.18, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): OC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: SMJRHJUXBDDDNK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.41, ALogP 4.15, HBA 9, HBD 3, PSA 111.98, QED 0.45
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3-c3ccc4[nH]ncc4c3)cc21
InChIKey: MDFAQNWQENOSCK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.85, ALogP 5.66, HBA 2, HBD 2, PSA 65.98, QED 0.48