lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1)C1CC1
InChIKey: LHVHGXVPJPMLFB-YJBOKZPZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 10.37 nM (pChEMBL 7.980000019073486)
Descriptors: MW 553.45, ALogP 3.6, HBA 9, HBD 3, PSA 126.72, QED 0.33
Compound (SMILES): C[C@H](F)Cn1ccc2nc(Nc3cnn(C4CC5(C4)CN(C)C5)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: SZCLPNYLGLGFBB-HNNXBMFYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.57, ALogP 3.32, HBA 9, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): CCOc1ccc2[nH]c3c(c2c1)CCN1C[C@@H]2C[C@H](CC)[C@H]1[C@H]3C2
InChIKey: VCINYOPLVAFQAJ-GOVYDOAXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.47, ALogP 4.33, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): COc1ccc2ncc(F)c(/C=C\CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: YOYJNWLSAZAWII-YYMZATOTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.62, ALogP 4.32, HBA 7, HBD 1, PSA 65.9, QED 0.45
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3cccc(Cl)c3)o2)c(F)c1
InChIKey: YFGNLJYUHPOZBR-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.8, ALogP 3.37, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)N[C@@H](CN)c1ccccc1.Cl
InChIKey: CLOZSWWTYPQXFN-RSAXXLAASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.33, ALogP 2.42, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Fc1cc(-c2nccc3c2[nH]c2ccccc23)ccc1Br
InChIKey: DAVZVACBLLODTA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 = 32710 nM (pChEMBL 4.489999771118164)
Descriptors: MW 341.18, ALogP 5.28, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): COCOc1ccc(CN2CCc3cc(NC(=S)NCC(C)(C)C)ccc32)cc1
InChIKey: FSUNZGRBBQCVRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.59, ALogP 4.56, HBA 4, HBD 2, PSA 45.76, QED 0.51
Compound (SMILES): CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=C3C=CC=C(NCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)N3[B-](F)(F)[N+]1=C2
InChIKey: NZBZRVLCAAQXCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2S receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 497.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 638.16
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C3CC3N(C)CCN(C)C(=O)Oc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)cc2)c1
InChIKey: UAIIDYPWKIJECP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 733.91, ALogP 7.16, HBA 7, HBD 3, PSA 129.31, QED 0.07
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OC)[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCGIERIWMDXVSL-UGRKVKMPSA-B
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa (unknown origin) using chromogenic substrate incubated for 7 min in presence of antithrombin by absorbance based assay
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1755.47
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: HRRDAKFGCDGSOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 485.56, ALogP 4.6, HBA 4, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/C(=O)/C=C/c1cccn1Cc1ccccc1Cl
InChIKey: BVFJOKSKXXAZBO-HULFFUFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His-tagged HIV-1 NL4-3 integrase expressed in Escherichia coli BL21 pLys using GTGTGGAAAATCTCTAGCA/ACTGCTAGAGATTTTCCACAC as DNA substrate incubated for 2 hrs by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.81, ALogP 3.89, HBA 4, HBD 0, PSA 48.3, QED 0.57
Compound (SMILES): Cc1n[nH]c2nc(Nc3cc(F)cc(N4CCOCC4)c3)nc(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c12
InChIKey: VPVZKFNVUCWHHX-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.53, ALogP 2.47, HBA 8, HBD 4, PSA 134.08, QED 0.4
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CCOC2)CC1.Cl
InChIKey: KNEYOZNYUDRJGI-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.47, ALogP 2.24, HBA 5, HBD 2, PSA 81.15, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc2c1OCC(=O)NC2C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: XYPZEMAXCUIMQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor (unknown origin)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.77, ALogP 2.75, HBA 5, HBD 2, PSA 110.57, QED 0.63
Compound (SMILES): C=CC(C)(C)c1cc2cc(CC=O)c(OC)cc2oc1=O
InChIKey: WBCIDUFESHWRBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 286.33, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): CN1CCN(C(=O)NCc2ccccc2C(=O)N[C@H](/C=C/S(=O)(=O)Cc2ccccc2)CCc2ccccc2)CC1
InChIKey: ZGJMEYQPEXTUEG-BVONYCCWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 574.75, ALogP 4, HBA 5, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2cccc(C#N)c2)CC1
InChIKey: KVFGOJPVJZAJDY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.53, ALogP 4.6, HBA 5, HBD 0, PSA 65.16, QED 0.4
Compound (SMILES): O=P([O-])(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1.[Na+]
InChIKey: SGQSFNLFEGFLKW-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 reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 350.31, ALogP 5.55, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3n[nH]c4nc[nH]c(=O)c34)cc2)no1
InChIKey: NOUBNKJOUBYYSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 387.38, ALogP 1.49, HBA 8, HBD 4, PSA 158.66, QED 0.4
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCC[C@H]2C1
InChIKey: NLEYFIUBOPOBPJ-LBPRGKRZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 472.88, ALogP 3.92, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): Cc1nn(C)cc1-c1ccnc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIKey: KQVAZINXZZIDFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.49, ALogP 1.95, HBA 8, HBD 1, PSA 102.24, QED 0.68
Compound (SMILES): O=C(/C=C/C1CCN(CCc2c[nH]c3ccccc23)CC1)NO
InChIKey: ULPMTANVOCUWOD-AATRIKPKSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 313.4, ALogP 2.48, HBA 3, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4ccc(F)c(C#N)c4)c(F)c3)c2=O)n[nH]c1=O
InChIKey: POSXYKPTWLVFLI-UHFFFAOYSA-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
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 503.39, ALogP 3.95, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cc2ccc(Br)cc2o1)C(C)C)C(=O)OCC
InChIKey: QYPKHASLHLIIMW-CYFZQZRSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 608.49, ALogP 2.86, HBA 8, HBD 3, PSA 153.04, QED 0.22
Compound (SMILES): CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C
InChIKey: RMIJZTKTCJJVSA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (unknown origin)
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.43, ALogP 3.59, HBA 4, HBD 2, PSA 83.05, QED 0.55
Compound (SMILES): O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: TYYDEHXPYJDRRM-QFBILLFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 324.38, ALogP 4.51, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: NUAFQTOBMYYSNS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.44, ALogP 4.35, HBA 7, HBD 3, PSA 127.21, QED 0.35
Compound (SMILES): O=C1COCCN1c1ccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)cc1
InChIKey: UJPGWPCOOPQLDW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.87, ALogP 3.99, HBA 6, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12
InChIKey: SJMGCXWKUIFYIG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 499.48, ALogP 3.63, HBA 8, HBD 2, PSA 134.35, QED 0.29
Compound (SMILES): CCNNC(=O)c1ccc(NC(=O)Nc2cccc3cccnc23)cc1
InChIKey: NDRUASYWRNKBHK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 349.39, ALogP 3.13, HBA 4, HBD 4, PSA 95.15, QED 0.53
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(F)c4F)cc3c21
InChIKey: IUGFJBUFSIGBPN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 510.55, ALogP 3.26, HBA 7, HBD 1, PSA 84.63, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VPTMSNZQMZOKPH-OXLSSNPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 541.73, ALogP 6.32, HBA 5, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(Cl)c2C(=O)O)cc1
InChIKey: ACGYBQYWOVGDTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.91, ALogP 6.19, HBA 2, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccc(F)cc2)cc1
InChIKey: IGXUDTCTDAGEHY-YVLHZVERSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.36, ALogP 2.38, HBA 4, HBD 2, PSA 87.63, QED 0.66
Compound (SMILES): Fc1cc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)c(F)c2)ccc1Br
InChIKey: BNBIWOOGIBMRBD-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 539.22, ALogP 5.99, HBA 4, HBD 1, PSA 47.04, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC[C@H](O[C@H](CO)c4cc(Cl)cc(Cl)c4)[C@@H]3c3ccccc3)[nH]c2c1
InChIKey: SSOFDNCUHHHDAD-WEWMWRJBSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 540.45, ALogP 6.02, HBA 5, HBD 3, PSA 98.68, QED 0.25
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5nnc[nH]5)ccc4n3)cn2)CC1
InChIKey: FISYEFAUMKOLOZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.53, ALogP 2.07, HBA 11, HBD 3, PSA 134.47, QED 0.39
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2[nH]ccc2n1
InChIKey: RZABWTQIZFIOCC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP 4.47, HBA 8, HBD 2, PSA 101.6, QED 0.42
Compound (SMILES): C=C(C)C(=O)OCCOC(=O)C1=C(C)N(CCCCO)C(=S)NC1c1ccccc1
InChIKey: MLYVOBTZOWWPJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 432.54, ALogP 2.63, HBA 6, HBD 2, PSA 88.1, QED 0.25
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3cc(F)cc(F)c3F)ccc2NC1=O
InChIKey: PNAMIHVSPWGLAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.34, ALogP 2.88, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(OCCCCCCCC(=O)O)c3)nc2c1
InChIKey: DUNWHCZQVGYSJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.46, ALogP 5.34, HBA 3, HBD 2, PSA 75.21, QED 0.47
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(S(N)(=O)=O)c(C)c3C)cc2)ccn1
InChIKey: QNJVXCNPCBDCRT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.55, ALogP 4.69, HBA 4, HBD 2, PSA 101.73, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)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)N1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YFFXEHFGDIXZLB-MVLCJGSFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 0.0538 nM (pChEMBL 10.270000457763672)
Descriptors: MW 1484.79
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2cccc(OCC(F)(F)F)c2)CC1
InChIKey: SNHCVOXNPQHJPV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 802.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 591.51, ALogP 5.72, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)Nc3ccccc3)c(=O)c2cc1OC
InChIKey: JANOHAAHODFMQZ-RMKNXTFCSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S constitutive proteosome beta1c subunit (unknown origin) assessed as substrate hydrolysis using Z-Leu-Leu-Glu-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.4, ALogP 3.21, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(O)ccc5n4C)CCN(C2)[C@@H]13.Cl
InChIKey: DDJKPXFJUAJWME-JTWBLITDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 310.44, ALogP 3.64, HBA 3, HBD 1, PSA 28.4, QED 0.87
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cc(F)cc(F)c1
InChIKey: WEDXABNSKUZIJS-NSHDSACASA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 266.25, ALogP 1.2, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): C=CC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: BHWMAUKLNIYZJN-UQHJYHGZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 397.48, ALogP 1.36, HBA 4, HBD 3, PSA 104.37, QED 0.31
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccccc1Nc1ccccc1
InChIKey: IAVISKWQKYCYAT-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.35, ALogP 4.39, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: IKADAAAFTZQKFR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.58, ALogP 7.73, HBA 7, HBD 3, PSA 91.83, QED 0.19
Compound (SMILES): c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: YCKACRNXVWJWBX-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 210.24, ALogP 2.7, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): Cc1cc(N2CCOC3(CN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)C3)C2)cc(C)n1
InChIKey: XZUHSBGRCNJJIK-RDGATRHJSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at R848 stimulated TRL7 in HEK-Blue hTLR7 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 498.63, ALogP 3.3, HBA 8, HBD 0, PSA 77.75, QED 0.54
Compound (SMILES): Cc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)O)c1
InChIKey: OJGNTEVGALHBAH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.31, ALogP 4.3, HBA 3, HBD 3, PSA 81.02, QED 0.61
Compound (SMILES): CCCNC(=O)C1(c2ccc(-c3cccnc3)cc2)CCC1
InChIKey: XGTHJSXJVURUOE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 8017 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.4, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cnc(C(=O)O)cn2)c1)O[C@H]1CN2CCC1CC2
InChIKey: BTLYDZNIMLBFLB-DQEYMECFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.54, ALogP 3.66, HBA 7, HBD 2, PSA 113.88, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CSc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIKey: XDUQCTCXFZIOLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 225.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 441.48, ALogP 6.29, HBA 3, HBD 2, PSA 57.78, QED 0.36
Compound (SMILES): NCCNC(=O)Cc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: FJMAXNCUHFQEQX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.3
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1
InChIKey: KOPRYHLXNOJZDO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.49, ALogP 2.7, HBA 8, HBD 1, PSA 108.63, QED 0.39
Compound (SMILES): Cc1ccc(CNCC2(N3CCCC3)COC2)cc1C
InChIKey: RIPKDBBPDHXKJN-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): CC(=O)N1CCc2nc(OCc3c(C)nnn3-c3ccc(F)cc3)ccc2C1
InChIKey: SKQKKNRYYXFJQN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.41, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C)C2=O
InChIKey: QZJAEUOFNKKIJN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 367.38, ALogP 3.39, HBA 5, HBD 0, PSA 68.46, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(C(C)(C)NC(=O)O[C@@H]3CN4CCC3CC4)cs2)cc1
InChIKey: YRAVTPLMJJNDQJ-QGZVFWFLSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.53, ALogP 4.17, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): C[C@@H]1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: BQTQTNBOKMCWAJ-LLVKDONJSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 395.85, ALogP 3.79, HBA 7, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): Cc1ncccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12
InChIKey: DBVSYAGHUCOXLY-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.45, ALogP 3.05, HBA 7, HBD 1, PSA 76.06, QED 0.76
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNS(=O)(=O)c2ccc(C(=O)O)cc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: KSEXNCWXGFMNCE-QXVSIQMFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 804.7, ALogP 7.09, HBA 7, HBD 5, PSA 171.13, QED 0.1
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H]1CNCCO1)S(=O)(=O)c1ccc(N)cc1
InChIKey: HWDNZOHXFUOXBT-PZUNEJSGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 19.71 nM (pChEMBL 7.710000038146973)
Descriptors: MW 534.68, ALogP 1.6, HBA 8, HBD 4, PSA 143.22, QED 0.3
Compound (SMILES): CCCc1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: XJLAWBWHTCIUPM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 269.34, ALogP 3.53, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIKey: ITQAVBNFIDRIBE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 541.66, ALogP 3.05, HBA 8, HBD 4, PSA 164.37, QED 0.26
Compound (SMILES): Cc1nnc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)s1
InChIKey: RRJWPOSFROWYAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.57, ALogP 2.97, HBA 7, HBD 0, PSA 72.39, QED 0.7
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C)c4)ccnc3[nH]2)CC1
InChIKey: FFKPECRVCCCIST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.49, ALogP 2.2, HBA 5, HBD 1, PSA 74.23, QED 0.74
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(C(C)CC)C(=O)N12)C(=O)N1CCc2ccccc21
InChIKey: YPVIWWOVQLNSNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.6, ALogP 4.79, HBA 5, HBD 0, PSA 65.34, QED 0.64
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CC4CCCO4)CC3)nc12
InChIKey: NXPVMNJFZMAIML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.54, ALogP 2.73, HBA 6, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): CCCCSc1ccccc1C1N=C(SC)NC2=C1C(=O)OC2
InChIKey: LGUGOUYDFQGNKY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.49, ALogP 3.75, HBA 6, HBD 1, PSA 50.69, QED 0.5
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4cnccc34)nc2-c2ccccc2)cc1
InChIKey: WARHJDZPKXMNNL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 363.42, ALogP 4.67, HBA 4, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccc(Cn2nnc3c2[C@]2(CC[C@@H]3OC(=O)NC(C)C)CO2)cc1
InChIKey: DRCAZLUXFADXPC-KXBFYZLASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 372.43, ALogP 2.53, HBA 7, HBD 1, PSA 90.8, QED 0.81
Compound (SMILES): Cc1ccc2nc(NCc3ccc(F)cc3F)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: JCGIANUYCKTCGE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.44, ALogP 5.17, HBA 5, HBD 3, PSA 78.52, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: LVSXCZWZQIYCSO-DNUNIWOASA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 598.74, ALogP 3.79, HBA 6, HBD 5, PSA 146.54, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: PHLVNKXXDSRLAY-ZHQHOMBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 3776.3
Compound (SMILES): COc1ccc(C2=CCCCC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: KQUPZNIGAYCFLS-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 426.54, ALogP 4.36, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CCCCC1CCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIKey: UHBPMQISVQNVGD-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 463.62, ALogP 5.9, HBA 4, HBD 1, PSA 75.43, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1
InChIKey: ICHROBBMJKBDDC-SXDMNLNLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 542.68, ALogP 1.98, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: KEOFITJJAZXSJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 441.92, ALogP 6.4, HBA 6, HBD 2, PSA 96.85, QED 0.37
Compound (SMILES): CN(C)CCOc1cc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)ccc1Cl
InChIKey: SCQXLGQYLSVMRW-AJQTZOPKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 726.33, ALogP 7.57, HBA 10, HBD 2, PSA 114.08, QED 0.15
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(N)c3)n1)CCC2
InChIKey: GWGSVSXYQSXEOA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 412.5, ALogP 3.51, HBA 6, HBD 3, PSA 111.85, QED 0.43
Compound (SMILES): CC1(N)CCN(c2cnc(SCc3ccccc3Cl)c(N)n2)CC1
InChIKey: QAAGFTOSIKKRAK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 5604 nM (pChEMBL 5.25)
Descriptors: MW 363.92, ALogP 3.32, HBA 6, HBD 2, PSA 81.06, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@H](CC1CCCCC1)C(=O)N[C@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIKey: QTGORSKTHIBLJT-HHXXRNITSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 MPro
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.71, ALogP 3.05, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(Cl)cc(Cl)c1)C1CC1
InChIKey: XXAOWRFSTMLZBO-CRAIPNDOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.37, ALogP 3.64, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): FC(F)(F)Sc1ccc(CNCC2(N3CCCC3)COC2)cc1
InChIKey: KJZJQMFGKCSMEW-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.42, ALogP 3.25, HBA 4, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: IXCQPCDXJPVNAD-PMAMDCHESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 565.76, ALogP 2.32, HBA 6, HBD 5, PSA 154.73, QED 0.23
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCC5)CC4)cc23)ccc1=O
InChIKey: GNWQPICFCPORII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 447.58, ALogP 3.77, HBA 5, HBD 1, PSA 74.23, QED 0.65
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CN)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OCKJZVKOIVGPHZ-UNCTUWKVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 0.0224 nM (pChEMBL 10.649999618530273)
Descriptors: MW 721.91, ALogP -0.68, HBA 8, HBD 13, PSA 316.09, QED 0.05
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1c(Cl)oc2ccccc12)B(O)O
InChIKey: MOCFJOFENRKDPM-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.6
Compound (SMILES): CCOc1ccc2cn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
InChIKey: LBBFJPJFOZFSJW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.89, ALogP 4.99, HBA 6, HBD 0, PSA 61.94, QED 0.4
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCN(c3ccccc3)CC2)n1
InChIKey: LXEVCAORNQVPSO-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 374.45, ALogP 2.07, HBA 6, HBD 2, PSA 87.38, QED 0.41
Compound (SMILES): N#Cc1c(-c2ccccc2)[nH]c2c(Cl)cccc12
InChIKey: JPSQWZYBKOSWAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of [gamma-33P]-ATP from GST-fused recombinant human DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate incubated for 30 mins by scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 252.7, ALogP 4.36, HBA 1, HBD 1, PSA 39.58, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: CPMKYYVRVBLUEY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 574.73, ALogP 6.19, HBA 5, HBD 1, PSA 65.12, QED 0.27