lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c2nc(NCC3(N)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c12
InChIKey: BJOMTRKUTDXSDL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.4, ALogP 3.34, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N2CCc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C23CCC3)c1
InChIKey: CEOXLIYBLNDTNW-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 523.64, ALogP 4.94, HBA 6, HBD 1, PSA 83.58, QED 0.41
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cnn(C)c4)c23)C1
InChIKey: GHLFOJOOBSNVFP-GXSJLCMTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 345.84, ALogP 2.19, HBA 6, HBD 2, PSA 88.65, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2nccc(-c3ccc(OC)c(OC)c3)n2n1
InChIKey: MNNSBOSDPDDTOD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.44, ALogP 3.45, HBA 8, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccccc1F
InChIKey: UJRDHWAWBWVSME-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 576.68, ALogP 6.4, HBA 7, HBD 2, PSA 117.16, QED 0.22
Compound (SMILES): O=C(c1cn(CCOc2ccccc2F)c2ccc(Br)cc12)C(F)(F)F
InChIKey: OOQCQZZKAAYLEU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.19, ALogP 5.37, HBA 3, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCc2ccco2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: ONEUKBCQGIOBQZ-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 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 428.48, ALogP 2.52, HBA 8, HBD 4, PSA 141.07, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C[C@@H](C(=O)N[C@@H](C)C(=O)O)N3Cc4cc(Br)ccc4C3=O)cc2)cc1
InChIKey: LBZXIMLOGUCNNQ-LMKMVOKYSA-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 564.44, ALogP 4.23, HBA 4, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): Nc1nn(-c2ccc3ccccc3c2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: OCKCKDNCRASFDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.41, ALogP 2.05, HBA 7, HBD 4, PSA 135.16, QED 0.3
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccc(OCC)c2)cc1
InChIKey: JOAJZKAULIQMKM-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 = 6903 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.38, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): C[C@H](Nc1ccc(-c2cccnc2)cn1)c1ccc(F)cc1
InChIKey: DEYQXXHAZODZNM-ZDUSSCGKSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.35, ALogP 4.46, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCc1cnn2c(NCc3nc4ccc(F)c(F)c4[nH]3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: UQKMSJFNACXHSL-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of GST-tagged recombinant human CDK12 (696 to 1082 residues) expressed in Insect cell in presence of ATP by Km ATP assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.51, ALogP 3.8, HBA 7, HBD 3, PSA 94.37, QED 0.39
Compound (SMILES): O=C(C1CC1)n1[se]c2ccccc2c1=O
InChIKey: PPBQMLVDAOARRR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 266.16
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: PGTFEOIGONAMRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 5409 nM (pChEMBL 5.269999980926514)
Descriptors: MW 899.03, ALogP 3.45, HBA 16, HBD 5, PSA 229.02, QED 0.05
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CNCCO
InChIKey: SKMKMWIWIWXGIK-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.92, ALogP 4.7, HBA 5, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)c(OC)c2)cc1
InChIKey: QTNHWNDLTRSNIF-XTEPFMGCSA-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 = 50.03 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.71, ALogP 3.39, HBA 7, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): CCC(CC)c1cc(N[C@@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-QWHCGFSZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)c1
InChIKey: HAVGUIFTGOZMMZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.32, ALogP 1.89, HBA 7, HBD 2, PSA 127.19, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc([N+](=O)[O-])cc4)ccc3[nH]1)CC2
InChIKey: HQRHRPLLAHEASK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.49, ALogP 4.96, HBA 5, HBD 1, PSA 97.7, QED 0.34
Compound (SMILES): O=C(NCC(O)CNCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: FUOOCCYGXAKPCY-UHFFFAOYSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.53, ALogP 3.47, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): O=C(NCc1cn2cc(CNCCO)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: NOQSETYSNSHAIQ-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 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.42, ALogP 0.35, HBA 8, HBD 3, PSA 113.03, QED 0.39
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)B(O)O)cc2)cc(C)c1O
InChIKey: KBBCRBWRGDRKKG-CVXGYJCSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.47
Compound (SMILES): Nc1nn(-c2cc(Cl)cc(Cl)c2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: PRUSOIAYYLOJFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 421.24, ALogP 2.21, HBA 7, HBD 4, PSA 135.16, QED 0.37
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: UOZNGFIZCMPHFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.73, ALogP 6.73, HBA 6, HBD 2, PSA 97.23, QED 0.31
Compound (SMILES): COc1ccc(CCn2c(SCC(=O)Nc3ccccc3)nc3nccnc3c2=O)cc1OC
InChIKey: JMFQCQXBXONCCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 50 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.55, ALogP 3.18, HBA 9, HBD 1, PSA 108.23, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccc(Br)cc3n2C1c1ccoc1
InChIKey: HYPPBSKDSOOSKZ-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 = 318 nM (pChEMBL 6.5)
Descriptors: MW 402.25, ALogP 4.24, HBA 6, HBD 1, PSA 69.29, QED 0.66
Compound (SMILES): c1cc(-c2cc(-c3ccncc3)n[nH]2)cc(N2CCOCC2)c1
InChIKey: OBQBLJBMCJSWHJ-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 2.98, HBA 4, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): Brc1ncccn1
InChIKey: PGFIHORVILKHIA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 158.99, ALogP 1.24, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc([S+](C)[O-])cc5)C4)ncnc3n2)cc1
InChIKey: IAIPPANZBRWUJT-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.62, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)c(Cl)c1
InChIKey: PJMZNQKGLHFAFA-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 mediating gene expression in human MCF7 cells incubated overnight by luciferase reporter assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 317.65, ALogP 3.53, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCN(C)CCOCCOCCNC(=O)O[C@@H]2CC/C=C/CCC2)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: SOVVXCTXAHFVQD-YZOCIHGVSA-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 812, ALogP 5.86, HBA 14, HBD 3, PSA 196.34, QED 0.06
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(CCCCCCC(=O)NO)CC3
InChIKey: VPTOISCZIPKICJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 346.43, ALogP 3.26, HBA 5, HBD 2, PSA 74.94, QED 0.44
Compound (SMILES): O=C1CCc2ccc(OCCCCNCc3cc4ccccc4o3)cc2N1
InChIKey: SQGAQLIHLZSUNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.45, ALogP 4.27, HBA 4, HBD 2, PSA 63.5, QED 0.59
Compound (SMILES): CNCCCOc1ccc(CNc2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: GQINFGHGGLEKAL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 430.47, ALogP 6.1, HBA 4, HBD 2, PSA 42.52, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)CN(Cc1ccc2ccccc2c1)C1CCCCC1
InChIKey: ICZKGSQUBHHGOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 386.54, ALogP 5.92, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CNc1cc(Nc2cccn(C3CCOCC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: FRAVSOXFUNLDOW-WMZOPIPTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.53, ALogP 1.93, HBA 10, HBD 3, PSA 123.81, QED 0.48
Compound (SMILES): CCCCNC(=O)c1ccc(COCC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIKey: LWISPRJIQWRDLT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 521.69, ALogP 4.68, HBA 7, HBD 2, PSA 96.45, QED 0.34
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PBNIUJDAJOYXCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 618.44, ALogP 7.18, HBA 5, HBD 1, PSA 84.66, QED 0.24
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@H](OC)C2)s1
InChIKey: OUNDOOIPUFVODZ-HAQNSBGRSA-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 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): CCCCNc1ccc2c(=O)n(C3CCC(=O)NC3=O)nnc2c1
InChIKey: BWYRJHMYILLTOI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 0.98, HBA 7, HBD 2, PSA 105.98, QED 0.63
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3nc(C)oc3C)n(C/C=C/Cn3c(NC(=O)c4nc(C)oc4C)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIKey: MIAUAQCNAIFKNZ-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 754.76, ALogP 3.32, HBA 15, HBD 5, PSA 270.77, QED 0.07
Compound (SMILES): Nc1cc(N2CCCCCC2)c2cc(OCCOCCn3cc(COc4ccc5nc(N)cc(N6CCCCCC6)c5c4)nn3)ccc2n1
InChIKey: QILDXMYTKPLBIE-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 665.84, ALogP 5.97, HBA 12, HBD 2, PSA 142.7, QED 0.15
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@@H]1C[C@]1(C)c1ccccc1)Cc1ccc(O)cc1Cl
InChIKey: HWDIMYHYEATTDO-LQBOVUBWSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 386.92, ALogP 3.61, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Clc1ccc2c(N[C@@H]3CCCNC3)ccnc2c1
InChIKey: VASODSQATBAKTA-LLVKDONJSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 261.76, ALogP 3.05, HBA 3, HBD 2, PSA 36.95, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: VAALVSOKWZKXRF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type human BCR-ABL1 using Tyr2 peptide as substrate incubated for 1 hrs by FRET based Z-LYTE assay
Measurement: EC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 2120.76
Compound (SMILES): Cc1ccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)cc1
InChIKey: QPFCHPRFMFYYAG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 358.45, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-c2nnn[nH]2)cc1
InChIKey: SLMPSGMCNFHIAY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 299.72, ALogP 2.77, HBA 4, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC[N+](C)(C)C)c2ccccc21.[I-]
InChIKey: LTIHIDXOXOQOGS-YNMZEGNTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 611.76, ALogP 5.7, HBA 6, HBD 2, PSA 98.66, QED 0.24
Compound (SMILES): Cc1cc2cccc(C(=O)NC3CCC(=O)NC3=O)c2o1
InChIKey: LVMVFZVVJVFJKX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 286.29, ALogP 1.28, HBA 4, HBD 2, PSA 88.41, QED 0.81
Compound (SMILES): N[C@H]1CCCN(c2ccnc3cc(Cl)ccc23)C1
InChIKey: ZVGNGLUIAPOPDP-NSHDSACASA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 261.76, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(-c2cn(CCCCCCOCCOCCNC(=O)CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)nn2)cc1)NO
InChIKey: YSVLGQXWFADGQY-IHTBNCIRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His tagged human recombinant full length HDAC1 (1 to 482 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 349.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 694.92, ALogP 5.45, HBA 9, HBD 4, PSA 156.7, QED 0.06
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@H]1CNC[C@H](Oc2ccccc2)C1
InChIKey: PXCAAXOHFUVVDB-FYYLOGMGSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 526, ALogP 4.32, HBA 8, HBD 1, PSA 98.06, QED 0.35
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)N1CCCC1
InChIKey: BUVJNPGWLWISRO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.2, ALogP 3.77, HBA 3, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): CC(c1cccc(-c2c[nH]cn2)c1)n1cc(-c2cccc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: RGEIAXNRJWEHFV-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.43, ALogP 3.08, HBA 5, HBD 3, PSA 112.22, QED 0.43
Compound (SMILES): C=CCN(CCc1cccc(OC)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: RADONLMVQJZDML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 5.51, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCC(CCOCc3cccc(C(=O)N4CCN(c5cccc(F)c5)CC4)c3)CC2)s1
InChIKey: PXRKDVSJVDJWOX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 642.8, ALogP 5.64, HBA 8, HBD 1, PSA 90.9, QED 0.21
Compound (SMILES): COc1cccnc1N(C(=O)c1ccc(-c2cnn3cccnc23)cc1)[C@@H]1CCCNC1
InChIKey: ILAVSMUDVZHSCG-LJQANCHMSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.5, ALogP 3.2, HBA 7, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): O=C(CCNCCC1CCN(Cc2ccccc2)CC1)NN(c1ccccc1)c1ccccc1
InChIKey: FBTTWOYBDUMUEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 456.63, ALogP 5.14, HBA 4, HBD 2, PSA 47.61, QED 0.31
Compound (SMILES): C[C@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1cnc(Cl)cn1
InChIKey: JIWCCBKRKSKGPU-NWDGAFQWSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.9, ALogP 3.87, HBA 5, HBD 2, PSA 92.67, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: TVUURBOCYNRCHY-UOWOTMNNSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.64, ALogP 1.2, HBA 8, HBD 5, PSA 180.36, QED 0.23
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5nsnc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MMGFREWKWVYDFC-GRXQJBFDSA-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 493.51, ALogP 0.68, HBA 13, HBD 4, PSA 179.12, QED 0.28
Compound (SMILES): NC(=O)NC[C@H]1CNC[C@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)c2ncccc2Cl)C1
InChIKey: NXTNJGONZMEVKM-CRAIPNDOSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 505.97, ALogP 2.16, HBA 8, HBD 3, PSA 143.95, QED 0.36
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CCCO
InChIKey: SBJGLDKVXLKVPI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 17.05 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.46, ALogP 0.54, HBA 6, HBD 2, PSA 115.71, QED 0.56
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(C(C)(C)O)csc12
InChIKey: PLIXWIXBUHPNHU-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.52, ALogP 3.69, HBA 7, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): O=C(O)c1nccn1CCc1ccc([N+](=O)[O-])cc1
InChIKey: IHAZFMWOWZOSCX-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 261.24, ALogP 1.73, HBA 5, HBD 1, PSA 98.26, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCCCCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: UAUIWYZLZKAAHT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.54, ALogP 4.04, HBA 7, HBD 3, PSA 103.27, QED 0.22
Compound (SMILES): O=C(O)c1ncsc1CCc1cccc(C(F)(F)F)c1
InChIKey: VXXIUAPJTQEJMW-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 301.29, ALogP 3.65, HBA 3, HBD 1, PSA 50.19, QED 0.94
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4cc(Br)ccc34)C(=O)NC2=O)cc1
InChIKey: XHQFQDRZSQPHFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 505.37, ALogP 4.27, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): Cc1cc(COc2cccc3c2CCC3)ccc1C(=O)O
InChIKey: BULZEKWNOOXESS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 282.34, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cc1oc2ncn(CCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: XDWLPZNQFCXPOO-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-terminal GST-tagged human DNMT3L (160 to 387 residues) co-expressed in baculovirus infected Sf9 cells assessed as DNA methylation using DNA oligonucleotide IDT-01 as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 4 hrs by radioactive methylation assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.52, ALogP 1.08, HBA 9, HBD 2, PSA 153.42, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN4CCS(=O)(=O)CC4)cc4ccccc43)CC2)CC1
InChIKey: KRRSADFNAHKWFQ-QUPDYRNUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 471.71, ALogP 4.72, HBA 5, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(Cl)cn2)c1
InChIKey: HNOBTZZRTZSQTJ-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 401.86, ALogP 5.19, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): COCCCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: MGLPXIVLOIVGTF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.22, ALogP 2.38, HBA 7, HBD 4, PSA 133.9, QED 0.17
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ncco1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZRIYFKSGZUBYFX-AEFFLSMTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 504.47, ALogP 2.01, HBA 6, HBD 2, PSA 127.76, QED 0.56
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cc2)cc1)C(=O)O
InChIKey: CNSKILICLAYTGT-IRPGZZLGSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 677.73, ALogP 7.03, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): COc1ccc(O)c(-c2n[nH]c(=S)n2CCc2ccc(O)cc2)c1
InChIKey: ORPQMCFFCOGPLI-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.41, ALogP 3.27, HBA 6, HBD 3, PSA 83.3, QED 0.62
Compound (SMILES): CO[C@@]12c3c(C)cc(O)c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
InChIKey: GJUDLHYQWARWPB-HCECGWEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 666.6, ALogP 3.45, HBA 13, HBD 2, PSA 201.57, QED 0.18
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: QMTWBCDTINIGKH-WJDWOHSUSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): Nc1ccc2cc(OCc3cn(CCOCCOc4cc(N)nc5ccccc45)nn3)ccc2n1
InChIKey: WIWXTNLLETUPKQ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: HZCFUWVJKQRUAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.61, ALogP 4.28, HBA 9, HBD 1, PSA 102.66, QED 0.25
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccc(OC(F)(F)F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: LZUJKSLBKPDJET-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 525.27, ALogP 5, HBA 7, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2N=C(N)C1
InChIKey: KZCFUASWGCANES-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.64, ALogP 5.63, HBA 4, HBD 2, PSA 87.79, QED 0.4
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc5nsnc45)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SAKPGXWRMNVZKO-GRXQJBFDSA-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 493.51, ALogP 0.68, HBA 13, HBD 4, PSA 179.12, QED 0.28
Compound (SMILES): Cn1ncc2c(NCC3CC3(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AKCFDDNEWLZTRT-WMCAAGNKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 365.49, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(COC3)C2)c(F)c1
InChIKey: YUFXQZVOYOOGKS-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 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.39, ALogP 3.56, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): COc1cc(-c2cccc3[nH]ncc23)cc(OC)c1OC
InChIKey: NJIGXVLHXFYYSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cccc(Oc2ccc(F)cc2)c1
InChIKey: ALFONHNPSNVLDE-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 520.47, ALogP 5.64, HBA 5, HBD 2, PSA 104.22, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(C(=O)CCl)CC2)cc1
InChIKey: KPNQAHGGSNTMFH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.92, ALogP 2.98, HBA 5, HBD 3, PSA 113.76, QED 0.47
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2cccc(Cl)c2)nn1
InChIKey: APVUKPBLCFQIPO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using MCAAVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.81, ALogP 1.81, HBA 6, HBD 1, PSA 111.18, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)c2sc3ccccc3c2O)cc1
InChIKey: RYCFCQUGIFRLTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by spectrophotometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 268.34, ALogP 4.15, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)[I+]c1cc(OC(F)(F)F)ccc1-2
InChIKey: WMMXUJSTDZYJTH-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 381.09, ALogP 0.83, HBA 1, HBD 0, PSA 9.23, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(NCc3ccco3)n3cnnc13)cn2S(=O)(=O)c1ccc(C)cc1
InChIKey: FEIHDPACDIVPJR-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 = 7316 nM (pChEMBL 5.139999866485596)
Descriptors: MW 514.57, ALogP 4.51, HBA 10, HBD 1, PSA 116.55, QED 0.33
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(OC(F)F)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: IVCWYLYGBMIBRQ-GRXQJBFDSA-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 501.45, ALogP 1.27, HBA 11, HBD 4, PSA 162.57, QED 0.3
Compound (SMILES): COc1ccccc1NC(=O)CN(Cc1ccccc1)Cc1ccco1
InChIKey: MBVDZKRQOKGMDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 26360 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.42, ALogP 3.93, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCC1
InChIKey: TWJZDPRYXHWSDF-UHFFFAOYSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 256.31, ALogP 2.03, HBA 5, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): [Br-].[Br-].c1cc2c(s1)c(N1CCCC1)nc[n+]2Cc1ccc(SCCSc2ccc(C[n+]3cnc(N4CCCC4)c4sccc43)cc2)cc1
InChIKey: QNPFXSQZYGXCLA-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 683.01, ALogP 7.66, HBA 8, HBD 0, PSA 40.02, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)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](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)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]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VSVPZOIBCCCLPS-NEDWRMJUSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1794.02
Compound (SMILES): C#Cc1cn(C)[n+](C)c1
InChIKey: XMZORIHGFAUARA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 121.16, ALogP -0.17, HBA 1, HBD 0, PSA 8.81, QED 0.33
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1CCCC(C)C1.[Na+]
InChIKey: JFQCQDPYVIZIAV-UHFFFAOYSA-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 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 432.48, ALogP 6.37, HBA 5, HBD 1, PSA 64.99, QED 0.55