lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccn2)C3)CC1
InChIKey: VVYMMYKEXATFBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 443.57, ALogP 1.49, HBA 5, HBD 0, PSA 77.06, QED 0.7
Compound (SMILES): N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: LBMAEBPZXXNKMZ-SECBINFHSA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q63T71
Assay: Binding affinity to Burkholderia pseudomallei IspF at pH 7.4 measured by isothermal titration calorimetry method
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 219.24, ALogP 0.54, HBA 3, HBD 4, PSA 91.14, QED 0.45
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: KQWMSOMOYSGKJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): C#CCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O
InChIKey: IINUQLSARJUYAT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 395.87, ALogP 4.28, HBA 6, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: FRGACPWDKFRLKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 242.32, ALogP 3.09, HBA 3, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(Br)c3)cccc21
InChIKey: ATODPYMEGRLDPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 30510 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.36, ALogP 4.99, HBA 2, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): O=C(O)C[C@H](Nc1nc(NCCCC(=O)NCCCCCNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1)C(=O)O
InChIKey: DJPSCNGGCRTOEJ-KRCBVYEFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Competitive inhibition of recombinant human Cdc25B (351 to 380 residues) assessed as hydrolysis of substrate O-methylfluorescein phosphate by Lineweaver-Burk plot analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 988.97, ALogP 1.73, HBA 20, HBD 15, PSA 438.44, QED 0.03
Compound (SMILES): CC(C)CC(NC(=O)C(CCCCNC(=O)/C=N/OCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
InChIKey: QDAOBCFKYHWEPF-NUFMUZPCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-DTrp6-LHRH from human GnRH-R by radioligand binding assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1627.69
Compound (SMILES): CN(C(=O)F)c1ccn2c(=O)c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(C(F)(F)F)nc2c1
InChIKey: UFCNUSBTDRVBSM-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectrometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.28, ALogP 4.3, HBA 6, HBD 0, PSA 72.5, QED 0.31
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: JAUVLNCXUQVECW-QWXSGBELSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 628.75, ALogP 6.33, HBA 6, HBD 3, PSA 126.07, QED 0.25
Compound (SMILES): FC(F)(F)c1cnc(CNc2ccc3sncc3c2)s1
InChIKey: DEXJAMUDKKKSEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 315.35, ALogP 4.38, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: DDLBXAWDCRUJMC-KESDUTQTSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 233.31, ALogP -1.02, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1cccc(C)c1
InChIKey: ZJYJTOFALYACMV-AAMRELFESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 631.84, ALogP 2.81, HBA 8, HBD 7, PSA 182.88, QED 0.12
Compound (SMILES): Fc1ccc2c(NCc3ccc4c(c3)OCO4)n[nH]c2c1
InChIKey: NTLJMHVHZUHDOI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 285.28, ALogP 3.04, HBA 4, HBD 2, PSA 59.17, QED 0.78
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(C2CC2(P(=O)([O-])[O-])P(=O)(O)O)nn1.[Na+].[Na+]
InChIKey: VLMHUNLXKCMFJF-CURPJKDSSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.33, ALogP 2.51, HBA 5, HBD 4, PSA 145.77, QED 0.38
Compound (SMILES): O=C(N[C@@H]1CCNC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: KHMVZHJOFXEFAT-HXUWFJFHSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.46, ALogP 3.4, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Nc2cc(-c3sc4c(-c5cccs5)ncnc4c3C)cnc2OC)c1
InChIKey: LFEXOPJYDVGKEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 551.68, ALogP 4.96, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): CCC(=O)NCCC1CCc2ccn3nc(C)cc3c21
InChIKey: IULOZOSYELFQOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 271.36, ALogP 2.59, HBA 3, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): CN(C)C(=O)c1ccc(CCNc2ncnc3ccc(C#N)cc23)cc1
InChIKey: JWWISQLEDZAXKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.41, ALogP 2.86, HBA 5, HBD 1, PSA 81.91, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@]34C[C@](N=C=S)(C3)C4)c(F)c2)cc1
InChIKey: JPZUICWGCDIWSH-BGYRXZFFSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 368.43, ALogP 4.01, HBA 4, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C(=O)CS(C)(=O)=O)CC2
InChIKey: CBHWGHHCTRWGNS-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.54, ALogP 2.9, HBA 5, HBD 1, PSA 88.7, QED 0.63
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2
InChIKey: JROSKNTUYSPHGX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 274.71, ALogP 2.92, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-QRQLOZEOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4Br)C3)C[C@H]2N1
InChIKey: ZRXRIDMOUVPXIK-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant MAGL (unknown origin) using 4-Nitrophenlyacetate as substrate incubated for 15 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490.32, ALogP 3.04, HBA 3, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(F)c3Cl)ccc2O1
InChIKey: IWZWRXVWKFKKJG-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 543.92, ALogP 5.99, HBA 4, HBD 1, PSA 83.91, QED 0.39
Compound (SMILES): COC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIKey: UYXYKLOTLJDLNL-BETUJISGSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.9, ALogP 3.76, HBA 7, HBD 3, PSA 121.08, QED 0.56
Compound (SMILES): CCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZCAWNKJDQGBCBS-XQVZEVJTSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CN1CCOCC1
InChIKey: GXEFEMMYYUMNJL-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 581.72, ALogP 3.92, HBA 6, HBD 2, PSA 103.87, QED 0.44
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](n2cncn2)CC1
InChIKey: MTBBBKOYUBYDTO-CALCHBBNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.45, ALogP 4.17, HBA 8, HBD 2, PSA 104.34, QED 0.59
Compound (SMILES): COc1cn2nc1S(=O)(=O)NC(=O)Cc1c(cccc1C(C)C)-c1ccnc(c1)OCC2(C)C
InChIKey: MPYGUUXCARXHKK-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-treated human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.58, ALogP 3.25, HBA 8, HBD 1, PSA 112.41, QED 0.59
Compound (SMILES): CNC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: SYXHPTITXFBEJF-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.45, ALogP -0.61, HBA 6, HBD 3, PSA 137.57, QED 0.51
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(N)=O
InChIKey: UAQQDAYCKBFCNC-CPCREDONSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 655.8, ALogP 2.13, HBA 7, HBD 8, PSA 218.45, QED 0.07
Compound (SMILES): O=C(NC1CCCCC1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PBMCEOHCJBQWNS-FQEVSTJZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.51, ALogP 1.97, HBA 5, HBD 2, PSA 108.47, QED 0.67
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(-c4ccoc4)cc3)ccc2[nH]1
InChIKey: UWMGRDBOPBRMFA-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.49, ALogP 4.82, HBA 3, HBD 3, PSA 70.06, QED 0.45
Compound (SMILES): CNCc1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: VKTNDEXVUDBHFL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.75, ALogP 4.66, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): N#Cc1ccc2ncnc(NCCc3ccc(C(=O)N4CCOCC4)cc3)c2c1
InChIKey: MYDFWKUATBSUQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 91.14, QED 0.72
Compound (SMILES): O=C1CC(c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)N1
InChIKey: XHCXWMHKFLLUMU-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.74, ALogP 4.5, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccc(Cl)cc32)cc1
InChIKey: JNLOBRPTWNLUDP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 398.87, ALogP 4.28, HBA 4, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1
InChIKey: NZLNNIUTJOYBMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in pooled human liver microsomes using phenacetin as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.13
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)cccc2N1Cc1ccccc1
InChIKey: FMHXVPVWIUUUBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.47, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CCCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: APTNWMDUNNLOBC-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 347.5, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): CC(=O)c1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: IXUXTXINOMLXBT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant full length human N-terminal FLAG-tagged PHD1 expressed in baculovirus expression system using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 304.31, ALogP 2.71, HBA 6, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): c1cnn2ncc(-c3ccnc(N4CC5CC5C4)n3)c2c1
InChIKey: AVBZUQLJBHDTLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 278.32, ALogP 1.64, HBA 6, HBD 0, PSA 59.21, QED 0.71
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)nc4)CC3)c2n1
InChIKey: CHZUNXJHDDAQCN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 19770 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.94, ALogP 3.48, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: ILHROJYJZFVWHC-SZPZYZBQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 547.7, ALogP 3.87, HBA 9, HBD 2, PSA 104.62, QED 0.44
Compound (SMILES): NCc1ccc(C(=O)Nc2cccc(-c3nc4cc(OCCCN5CCCC5)ccc4o3)c2)cc1
InChIKey: XGCQBGAMPPYGID-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 66170 nM (pChEMBL 4.179999828338623)
Descriptors: MW 470.57, ALogP 5.07, HBA 6, HBD 2, PSA 93.62, QED 0.33
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: PKWDNCUAQKMUSZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 737.34, ALogP 6.18, HBA 9, HBD 3, PSA 122.98, QED 0.12
Compound (SMILES): O=C1c2ccc(OCCN3CCCC3)cc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: PNKWXDGDZUKQSS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 529.58, ALogP 3.45, HBA 9, HBD 1, PSA 97.12, QED 0.37
Compound (SMILES): COc1cc2c(N(C)C)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: CDKBHQDWLLOMBD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after 24 hrs by secreted alkaline phosphatase reporter assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.58, ALogP 2.32, HBA 8, HBD 0, PSA 57.2, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: LKXXWFDWZQRZKV-YNJHBOQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1635.9
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)Nc1ccc(C(=O)NO)cc1)[C@@H]3C
InChIKey: YFEKRBKRIPFSOZ-IEYFGSCNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 744.85, ALogP 7.91, HBA 9, HBD 5, PSA 188.39, QED 0.06
Compound (SMILES): NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2C1CCOCC1
InChIKey: UGTWLLBIEDUTMG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 420.49, ALogP 3.56, HBA 5, HBD 1, PSA 73.38, QED 0.7
Compound (SMILES): O=C(NO)c1coc(CN2c3ccccc3Sc3ccccc32)n1
InChIKey: AICGAVMJIPTTAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.38, ALogP 3.6, HBA 6, HBD 2, PSA 78.6, QED 0.56
Compound (SMILES): CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc3ccccc3n12
InChIKey: QIQKZSOZLMPMBB-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.59, ALogP 5.44, HBA 7, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(C(=O)Nc4ccc(Br)cn4)cc32)cc1
InChIKey: IJBHQQMTDZNJTA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 547.43, ALogP 6.02, HBA 6, HBD 3, PSA 94.56, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(Oc4ccccc4)cc3)o1)CC2
InChIKey: VQQAPFUHHORQPP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 455.51, ALogP 5.95, HBA 5, HBD 0, PSA 61.14, QED 0.36
Compound (SMILES): Cn1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(C(F)(F)F)n1
InChIKey: KEKBXAIGQLGOOL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 371.37, ALogP 4.41, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3)nsc2c1
InChIKey: GMPPJRMPBDSIMV-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.54, ALogP 4.01, HBA 8, HBD 4, PSA 112.94, QED 0.3
Compound (SMILES): CN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: KJLBWMBWGHGLKQ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.44, ALogP 2.51, HBA 8, HBD 2, PSA 100.96, QED 0.51
Compound (SMILES): NCc1ccc(-c2ccc3[nH]c(C(=O)NCC4CCNCC4)cc3c2)cc1
InChIKey: NZMRVJHUMYHHLF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 362.48, ALogP 3.02, HBA 3, HBD 4, PSA 82.94, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: XMGONFHVYNCJAA-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.61, ALogP 4.04, HBA 6, HBD 2, PSA 108.96, QED 0.35
Compound (SMILES): CC(C)[Si](C#CC#C[C@H](O)c1ccccc1)(C(C)C)C(C)C
InChIKey: HNKFWEHJGWDEPK-FQEVSTJZSA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as time course of inhibition of membrane potential measured after washout with external solution by manual patch clamp technique
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.53
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C)cn2)cc(Cl)n1
InChIKey: UNCLUWWJNQDLPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 414.9, ALogP 3.87, HBA 6, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): O=C(Cc1ccc(F)cc1Cl)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: PNMUACIEZIBFEG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 446.23, ALogP 5.2, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): N#Cc1cc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(CN)cc2)ccc1-c1ccoc1
InChIKey: LTSFNTWGGPJLIZ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.56, ALogP 4.78, HBA 7, HBD 2, PSA 109.99, QED 0.4
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: BLPIQFGMMQDALL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 764.88, ALogP 9.98, HBA 8, HBD 0, PSA 80.92, QED 0.11
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)N[C@@H]3CCC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: HDIHSTWWXIWYLV-PTYIDMFESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 605.79, ALogP 4.44, HBA 7, HBD 1, PSA 95.81, QED 0.4
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCC(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: AAXRFVJCLWUIGR-QFIPXVFZSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 483.61, ALogP 7.04, HBA 4, HBD 1, PSA 68.54, QED 0.17
Compound (SMILES): O=C(CSc1c[nH]c2c(Br)cccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: VHCDTESYHOZJIB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 465.42, ALogP 6.25, HBA 2, HBD 1, PSA 36.1, QED 0.33
Compound (SMILES): CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)CC1
InChIKey: XUMXPJUJQTVJDS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.48, ALogP 2.73, HBA 6, HBD 2, PSA 100.21, QED 0.65
Compound (SMILES): COC(=O)CCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: XKYACWNVFRLWIG-IQRFUGTFSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 423.42, ALogP -0.75, HBA 11, HBD 4, PSA 156.39, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(Br)ccc5OC)cc4)nc3c2)cc1
InChIKey: XOLHDGIAXOGBCY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 644.53, ALogP 5.88, HBA 8, HBD 2, PSA 136.83, QED 0.2
Compound (SMILES): CCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: WPXMCQSKYJYGHB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 298.42, ALogP 0.99, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)Nc1ccc(C(=O)NO)cc1)[C@@H]3C
InChIKey: GOAJARPCKCNIRX-RTQJYEKJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 686.81, ALogP 8.13, HBA 7, HBD 5, PSA 162.09, QED 0.07
Compound (SMILES): CCc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1
InChIKey: ZCZNVNDZPZCOPX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.44, ALogP 3.5, HBA 5, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): Oc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3O)[nH]2)[nH]1
InChIKey: FGAZZGALXLSIPA-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 267.56 nM (pChEMBL 6.570000171661377)
Descriptors: MW 384.45, ALogP 3.47, HBA 8, HBD 4, PSA 123.6, QED 0.39
Compound (SMILES): NC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: GWDSQJHJVWVYHT-XIFFEERXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 585.66, ALogP 5.94, HBA 5, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccn(Cn2ccc([N+](=O)[O-])c2)n1
InChIKey: RJZQVCISCMMFBG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 390.2, ALogP 3.11, HBA 6, HBD 1, PSA 94.99, QED 0.54
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: RXYVCWSLLHGPOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 488.53, ALogP 4.49, HBA 7, HBD 1, PSA 124.2, QED 0.31
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: CHFDOIQYYQBEKE-BNQFTCSMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 510.39, ALogP 3.27, HBA 8, HBD 3, PSA 119.31, QED 0.39
Compound (SMILES): NNc1nc2ccccc2nc1S
InChIKey: TVYAHCDRRICQJM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 192.25, ALogP 1.2, HBA 5, HBD 3, PSA 63.83, QED 0.36
Compound (SMILES): N#Cc1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: TXLZDCSGCZRFTL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.14, ALogP 4.44, HBA 2, HBD 0, PSA 33.02, QED 0.83
Compound (SMILES): CCOC(=O)CCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: IUJKTWSNRGCBJS-TZMRYXNNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.48, ALogP 0.03, HBA 11, HBD 4, PSA 156.39, QED 0.29
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BXNMTJSTNGIVGO-BWFPXXJBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 832.97, ALogP -1.37, HBA 11, HBD 12, PSA 321.95, QED 0.04
Compound (SMILES): O=C(c1ncc(CN2CC(O)C2)s1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: DZWDMYFFYBWLNX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.53, ALogP 2.96, HBA 7, HBD 1, PSA 75.13, QED 0.66
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: CUJZFENGTCXFNC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using VG as probe substrate incubated for 15 to 60 mins by fluorometric assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 100.12, QED 0.34
Compound (SMILES): NC(=O)c1ccc(-c2ccc3cc(C(=O)NCC4CCNCC4)[nH]c3c2)cc1
InChIKey: CJFPLHXFZYTISE-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.46, ALogP 2.66, HBA 3, HBD 4, PSA 100.01, QED 0.55
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccn1
InChIKey: VNTLEGVQLWKYEU-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using VG as probe substrate incubated for 15 to 60 mins by fluorometric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.55, ALogP 4.93, HBA 9, HBD 1, PSA 100.12, QED 0.32
Compound (SMILES): O=C1CCc2cccc(c2)OCCCC/C=C/CCCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: XEOFKVFJENYTHF-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.71, ALogP 5.69, HBA 8, HBD 2, PSA 118.99, QED 0.35
Compound (SMILES): CCc1nn(-c2nc3ccccc3[nH]2)c(O)c1-c1ccccc1
InChIKey: WUTXHQIULOCOKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.35, ALogP 3.68, HBA 4, HBD 2, PSA 66.73, QED 0.61
Compound (SMILES): O=C(CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1)NO
InChIKey: HPNODGKFPVJDMW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 32360 nM (pChEMBL 4.489999771118164)
Descriptors: MW 383.48, ALogP 3.49, HBA 7, HBD 2, PSA 92.93, QED 0.25
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCNC1=O
InChIKey: RFIAFDZWJKORAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 379.44, ALogP 4.06, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CCCC[C@@H]1c2cc(CNC)ccc2[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@H]1CNC(=N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VUYXTQNLLUNQBW-MAWPBPKCSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 pseudotyped with A-MLV envelop glycoprotein infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.02, ALogP 3.38, HBA 4, HBD 6, PSA 132.13, QED 0.18
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2ccccc2OC)[C@H]1NC(C)=O
InChIKey: CYAJVLXGXIDPGB-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 462.55, ALogP 1.86, HBA 6, HBD 5, PSA 138.02, QED 0.32
Compound (SMILES): COc1cnccc1-c1cc2c(cc1Cl)[nH]c(=O)n1nc(C)nc21
InChIKey: GUHXFWYBLHWPTO-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.76, ALogP 2.6, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: ZFSMAQQMDBOIHL-HEVKVOQNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 640.78, ALogP 5.02, HBA 8, HBD 5, PSA 136.15, QED 0.12