lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)c2c(OCCOCCOCCOCCO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIKey: LBCVNBYMBREQQW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: IonWorks Quattro system: Quattro is controlled using IonWorks v2 software to perform the following steps:a. Add 3.5 ul cells plus 3.5 ul external buffer to wells of Quattro Patch Plateb. Circulate amphotericin B and internal buffer onto cellsc. Apply the following voltage protocol: Pulse 1: 15 mV for 300 milliseconds (ms), followed by Pulse 2: −120 mV for 400 ms, then Pulse 3: −15 mV for 400 ms, and finally Pulse 4: −120 mV to 40 mV over 500 ms (this is a voltage ramp).d. Measure magnitude of inward potassium current at time point between 1200-1220 ms from start of Pulse 1 (i.e. during the voltage ramp phase).e. Add 3.5 ul of diluted compounds (or DMSO) to wells and repeat steps c-d (final compound concentrations are 50 uM to 0.1 uM, for potent compounds 0.5 uM to 0.01 uM and each concentration is tested in quadruplicatei.e. in 4 separate wells).f. The difference between current magnitude pre vs. post-compound gives a measure of GIRK1/4 inhibition.7. Data analysis:IC50 values are calculated by plotting the percentage of current inhibition (normalized to the DMSO-only control) as a function of compound concentration using standard data analysis software.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.82, ALogP 4.08, HBA 8, HBD 1, PSA 92.04, QED 0.33
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCCCCCCC(=O)O)OC(=O)CCCCCCCCCCC
InChIKey: RNROZPSWLBMWPE-LQFQNGICSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 729.12, ALogP 9.67, HBA 8, HBD 3, PSA 145.02, QED 0.04
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cc(OC)ccc3OC)C2)cc1
InChIKey: OOAIPAGIEUZYCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): Cc1cc(C)c(CNc2cc(N(c3ccc(N[C@H](C)CO)cc3)C(C)C)ncn2)cn1
InChIKey: FVJGAAMEBIUQCW-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.56, ALogP 4.44, HBA 7, HBD 3, PSA 86.2, QED 0.47
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: WVWINZZVFAFVMJ-GDVDIDQFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of Fatty acid synthase in chicken liver using [3H]-acetyl CoA as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins in presence of NADPH by scintillation counting analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 915.21, ALogP 6.15, HBA 15, HBD 7, PSA 231.13, QED 0.02
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2CC[C@@H](N)C2)n1
InChIKey: PZWKQEQSYRXWEJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.44, ALogP 3.22, HBA 6, HBD 2, PSA 93.37, QED 0.65
Compound (SMILES): Fc1c(CNc2ncnc3nc(Cc4ccc5ncc(Cl)cc5c4)[nH]c23)ccc2[nH]cc(Cl)c12
InChIKey: OIBQXYUIVFCOAO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein usingPro-Phe-Arg-AMC as substrate incubated for 5 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.35, ALogP 6.03, HBA 5, HBD 3, PSA 95.17, QED 0.27
Compound (SMILES): CCc1c(O)c(=O)cc(C)n1CCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1
InChIKey: QTLNKXRQGRDHAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.47, ALogP 2.79, HBA 9, HBD 1, PSA 112.38, QED 0.42
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: YGGXZTBZWPUQRS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 1.73, HBA 6, HBD 1, PSA 79.84, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5ccc(Cl)cn5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: UYUQHENAGOYXKE-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 451.05, ALogP 6.63, HBA 3, HBD 0, PSA 25.36, QED 0.52
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIKey: ZCNTWWKRHUKJJH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein usingPro-Phe-Arg-AMC as substrate incubated for 5 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 431.93, ALogP 4.4, HBA 5, HBD 2, PSA 93.79, QED 0.49
Compound (SMILES): O=C(O)CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12
InChIKey: ADXQZVIZNFHNKL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 408.5, ALogP 4.65, HBA 6, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): O=C(CNc1nc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)nc(N2CCOCC2)n1)Nc1ccc(F)cc1
InChIKey: AAVOGWWPYUVDEH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 585.65, ALogP 2.9, HBA 12, HBD 4, PSA 163.36, QED 0.22
Compound (SMILES): O=C(NC1CCOCC1)c1cnn2ccc(NCc3cccc(F)c3)nc12
InChIKey: KFALLKHGFYALLN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 369.4, ALogP 2.39, HBA 6, HBD 2, PSA 80.55, QED 0.72
Compound (SMILES): CC1CN(c2ccncc2NC(=O)c2ccnn3ccnc23)CCO1
InChIKey: KMXBENJAVFIELJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 338.37, ALogP 1.6, HBA 7, HBD 1, PSA 84.65, QED 0.78
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)NCCCCCCCCN2CCC(OC(=O)Nc3ccc(F)cc3-c3ccc(F)c(Cl)c3)CC2)c2ccc(S(=O)(=O)[O-])cc21
InChIKey: BMNOFIWIZFZYES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1160.89
Compound (SMILES): Cc1csc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc12
InChIKey: CYJRNFFLTBEQSQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant His-tagged PFKFB3 expressed in Escherichia coli using Fructose-6-phosphate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.56, ALogP 5.36, HBA 7, HBD 1, PSA 84.84, QED 0.4
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@]4(C)CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: OKLMGIVTNMNOJC-WJBLAYPYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 480.69, ALogP 7.26, HBA 4, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: BHWGZPATDOVSCG-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 564.52, ALogP 3.06, HBA 10, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): COC1=CC(=O)c2c(nc(COc3ccc([N+](=O)[O-])cc3)n2C)C1=O
InChIKey: KAFPSMSBUQERDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.3, ALogP 1.82, HBA 8, HBD 0, PSA 113.56, QED 0.6
Compound (SMILES): C=C(c1ccccc1)[C@]12CC[C@H](O)[C@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-FULLSBAXSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH-1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)C1NCCS1
InChIKey: UVKYGRXZIUQQNI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 266.41, ALogP 1.73, HBA 3, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5ccncc5)cc4)nn3)cc2)CCOCC1
InChIKey: LATUPWGRCONBPX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 505.56, ALogP 2.82, HBA 9, HBD 2, PSA 136.3, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GFWURPIOGZMEAS-UHWAGTMBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at B2 bradykinin receptor (unknown origin)
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1312.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1OC
InChIKey: ICCOWNACKHICCL-IJUHEHPCSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Inhibition of STAT5a (unknown origin)
Measurement: IC50 = 50750 nM (pChEMBL 4.289999961853027)
Descriptors: MW 667.14, ALogP 8.02, HBA 9, HBD 1, PSA 133.55, QED 0.04
Compound (SMILES): COc1cccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: YOLVZOJWYFHBDZ-RCJYHZQCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 23930 nM (pChEMBL 4.619999885559082)
Descriptors: MW 529.46, ALogP 4.18, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): COc1ccc(/C=C2\SC(NCCCN3CCN(CCCNC4=NC(=O)/C(=C/c5ccc(OC)cc5)S4)CC3)=NC2=O)cc1
InChIKey: WNCGVNUOIMRLKP-ZDSKVHJSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human GST-tagged DYRK1A expressed in Escherichia coli using Woodtide as substrate in presence of [gamma-33P] ATP incubated for 30 mins by scintillation counter analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 634.83, ALogP 3.92, HBA 10, HBD 2, PSA 107.86, QED 0.26
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3occ4ccccc34)c(CC(=O)O)n2C1
InChIKey: WUNYHDHBUKRWBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.46, ALogP 5.78, HBA 3, HBD 1, PSA 55.37, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(N)nccc3c2)[C@@H](C)n2nnnc2N1C
InChIKey: YGXZJHSDIIIGSV-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.39, ALogP 1.73, HBA 8, HBD 2, PSA 114.85, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1cc(F)c(OCCC2CCC3(CCN(Cc4ccccc4)CC3)C2)cc1F
InChIKey: UIANLBGWGWIJNW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by whole-cell patch clamp assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 532.65, ALogP 5.04, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)C(F)(F)P(=O)(O)O)cc2)Cc2ccc(C(=O)C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: ACBRZWYMWIZBMA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using OMFP as substrate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 667.46, ALogP 4.29, HBA 6, HBD 4, PSA 186.58, QED 0.12
Compound (SMILES): CNc1cc(Oc2cccc(NC(=O)CCl)c2)ncn1
InChIKey: KGSBXYKIYBKMOZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 292.73, ALogP 2.49, HBA 5, HBD 2, PSA 76.14, QED 0.83
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CN(C)C2)cc1OC
InChIKey: QKWSLFSPUHKZDG-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 428.58, ALogP 1.94, HBA 8, HBD 4, PSA 108.56, QED 0.43
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(C(C)=O)CC1
InChIKey: LFKHVBWUZHSDDI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 613.76, ALogP 3.88, HBA 9, HBD 1, PSA 126.89, QED 0.24
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(N(C)C)c(C(=O)NCc3cccnc3)cc21
InChIKey: OXBZWMNEKIHBRX-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) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.45, ALogP 2.06, HBA 7, HBD 1, PSA 84.53, QED 0.56
Compound (SMILES): CCCOC(=O)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIKey: GWYZSTCMSQTHJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 298.3, ALogP 1.68, HBA 6, HBD 1, PSA 89.87, QED 0.74
Compound (SMILES): O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC[C@@H](O)CO)c12
InChIKey: DDDSGZFENQKDDY-JTQLQIEISA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.69, ALogP 2.57, HBA 7, HBD 3, PSA 104.81, QED 0.54
Compound (SMILES): Cc1cncn1CCCNC(=O)N(Cc1cccnc1)c1ccc2nn(C)c(C)c2c1
InChIKey: JDWBWAWXGNZXOZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.52, ALogP 3.59, HBA 6, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): O=C(NCC(O)C(F)(F)F)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIKey: RABNJRDCQVHCQF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR (unknown origin)
Measurement: IC50 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 488.34, ALogP 2.85, HBA 7, HBD 2, PSA 106.34, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)CCN(C(=N)N)C3)cc1
InChIKey: BPHXYPVTNAXMGB-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (106 to 492 residues) (unknown origin) using Boc-QAR-AMC as substrate measured for 20 mins by spectrophotometer analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.38, ALogP 2.2, HBA 3, HBD 3, PSA 91.44, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: SCIAWNGFHAHURZ-FEKJOIAMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 5170.72
Compound (SMILES): CN(C)CCNC1=CC(=O)c2nc(-c3cc(F)ccc3F)oc2C1=O
InChIKey: FOJHTOMZWUIILB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant CDC25A (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 347.32, ALogP 2.03, HBA 6, HBD 1, PSA 75.44, QED 0.89
Compound (SMILES): Cc1cc(C)cc(-c2cncc(C(=O)Nc3cccc(O)c3)c2NCCCN)c1
InChIKey: NUUWLGXOHGOZLE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 390.49, ALogP 4.08, HBA 5, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cccc(Br)c4n3)o2)cc1
InChIKey: LJROGPGERUXVSC-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 23760 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.33, ALogP 6.97, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: YOCBGMVQRJHNRU-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 478.59, ALogP 4.55, HBA 7, HBD 1, PSA 97.56, QED 0.38
Compound (SMILES): CC1CCC(C)N1C(=S)SSC(=S)N1C(C)CCC1C
InChIKey: TVXNJFXVMGWHGW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.63, ALogP 4.68, HBA 4, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCN1CCN(c2nc3ccc(Cl)cc3s2)C[C@@H]1C
InChIKey: WGVWBIUWHHDYCY-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 460, ALogP 4.47, HBA 6, HBD 1, PSA 65.9, QED 0.56
Compound (SMILES): NC[C@]1(c2ccccn2)[C@@H]2CCN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)C[C@@H]21
InChIKey: WTIOWTGQNZHSHZ-QLEMLULZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.54, ALogP 3.67, HBA 8, HBD 2, PSA 109.5, QED 0.43
Compound (SMILES): CS(=O)(=O)n1c(-c2ccccc2)c(C(=O)O)c2ccccc21
InChIKey: ZRTVRAYBACXTOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 315.35, ALogP 2.81, HBA 4, HBD 1, PSA 76.37, QED 0.81
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCc4c([nH]c5ccccc45)C3C(=O)NO)cc2)cc1
InChIKey: RYFGKGWSERUYJZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.53, ALogP 3.63, HBA 6, HBD 3, PSA 135.52, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: ADQLECAYDOTLPN-HKWRFOASSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by ELISA assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 507.57, ALogP 3.35, HBA 8, HBD 2, PSA 114.67, QED 0.47
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(OC(F)(F)F)cc1
InChIKey: GHHLEOZCSAOJRP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.39, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.38
Compound (SMILES): CCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: YEVBRPOMKYGJOB-FKWKUBMGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 27989.81 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.5, ALogP 5.34, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCOC)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: SOQDYKVEAAMNHX-KVFVXYHUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 544.66, ALogP 4.99, HBA 7, HBD 1, PSA 80.7, QED 0.35
Compound (SMILES): COc1cccc(Cc2c(C)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: UANCQUKKJVFYBQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based FLIPR-fluorometeric assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.34, ALogP 3.86, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: OZUYYULYXSVVHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 20.92 nM (pChEMBL 7.679999828338623)
Descriptors: MW 531.55, ALogP 2.69, HBA 9, HBD 1, PSA 154.55, QED 0.29
Compound (SMILES): C[C@]12CC[C@@H]3C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JRIZOGLBRPZBLQ-PVGRJAHUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.39, ALogP 3.7, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: HQKLXELFMXDHFO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 328.32, ALogP 3.23, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CCCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIKey: CFVPRJIBEINZNX-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.52, ALogP 2.65, HBA 8, HBD 3, PSA 119.59, QED 0.48
Compound (SMILES): C=C(Cl)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: HYSQRQXYKYBYQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Competitive inhibition of recombinant human BTK incubated for 10 mins in the presence of ATP by mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.95, ALogP 4.78, HBA 7, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): Cc1ccc(CNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1
InChIKey: UXTVXFOJCWNJRD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.85, ALogP 4.37, HBA 5, HBD 2, PSA 76.14, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(Cl)c3)n2)cc1
InChIKey: VAEHZTNXCNZLED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 328.76, ALogP 2.77, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): C[C@@H](Nc1ccc(C(N)=O)cn1)c1ccccc1
InChIKey: RLUNHPSPMZRKOH-SNVBAGLBSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 241.29, ALogP 2.35, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COc1cc(/C(C)=N/OCc2cc(C)cc(C(=O)O)c2)ccc1OCc1c(-c2ccccc2OC(F)(F)F)noc1C1CC1
InChIKey: HUSVRKBMWLQHRE-ODNPBWNPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 1851.9 nM (pChEMBL 5.73199987411499)
Descriptors: MW 610.59, ALogP 7.65, HBA 8, HBD 1, PSA 112.61, QED 0.13
Compound (SMILES): CC(C)Oc1cc(C(=O)NS(=O)(=O)N2CCCCC2)cc2sc(O[C@@H]3CO[C@H]4[C@H]3OC[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc12
InChIKey: QPQXGFOLNCUYDI-JRRLLMCYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 793.75, ALogP 6.51, HBA 12, HBD 1, PSA 151.55, QED 0.17
Compound (SMILES): Nc1ccc(-c2cnc(N)c(N)c2)cn1
InChIKey: RFBRUKJIPOHUCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 201.23, ALogP 0.89, HBA 5, HBD 3, PSA 103.84, QED 0.64
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)C(=O)C(=O)C2=C3OCC2C)cc1
InChIKey: QHCDDZKNRKNPHU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human STAT3 by biolayer interferometry analysis
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.37, ALogP 3.72, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)N(CCCO)CCCO)c1
InChIKey: ZYEYECDQYYMERR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.46, ALogP -1.66, HBA 7, HBD 6, PSA 159.43, QED 0.23
Compound (SMILES): C[C@]12CCC(=O)C(S)=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NRLOVPYZRGODHH-OSNZZGBFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 316.47, ALogP 4.27, HBA 3, HBD 1, PSA 34.14, QED 0.53
Compound (SMILES): CCN1CCc2c(c3cc(C)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIKey: BJTREBKOIDTYLT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 441.62, ALogP 5.22, HBA 4, HBD 1, PSA 33.33, QED 0.46
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1cccc(Cl)c1
InChIKey: ZGUQQKQMIWQTDY-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 329.83, ALogP 4.02, HBA 2, HBD 1, PSA 49.57, QED 0.9
Compound (SMILES): O=c1cc(Cn2cc(COc3cccc4ccccc34)nn2)occ1O
InChIKey: KENKCBXNIZYELJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.35, ALogP 2.72, HBA 7, HBD 1, PSA 90.38, QED 0.6
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccc(C)c(C)c2oc1=O
InChIKey: GRNWABPJIBXECJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.39, ALogP 4.23, HBA 4, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): CN(C)CCOc1ccc(-c2n/c(=c3\ccc4c(c3)CCC=4N=O)c(=C3C=CNC=C3)[nH]2)cc1
InChIKey: DPCXEUSDRQOOGZ-YYADALCUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 453.55, ALogP 2.91, HBA 6, HBD 2, PSA 82.61, QED 0.56
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1F)C(=O)CN(CC)CC
InChIKey: ORLYBSCCWQEBMY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 474.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 636.77, ALogP 4.93, HBA 10, HBD 1, PSA 125.04, QED 0.16
Compound (SMILES): NC(=O)c1cnc(Nc2cccc(O)n2)cc1Nc1ccccc1Cl
InChIKey: PYJOHIHCMNCVLZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 355.79, ALogP 3.42, HBA 6, HBD 4, PSA 113.16, QED 0.56
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UOMGORIGNMMQAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.64, ALogP 6.25, HBA 7, HBD 1, PSA 59.51, QED 0.32
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1
InChIKey: QOBRDJHTHGVDCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 357.45, ALogP 3.88, HBA 3, HBD 1, PSA 36.86, QED 0.84
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(n2cc(-c3ccccc3)nn2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ALEMHUDGLHNWAP-FRRKWONNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 662.83, ALogP 6.33, HBA 10, HBD 1, PSA 130.87, QED 0.11
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/c4ccc(F)cc4Cl)C(N)=O)C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZMDKGABGPBZBQT-QUFZNYFDSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using probe substrate in presence of NADPH
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 1417.93
Compound (SMILES): O=C(Nc1cnccc1N1CCOCC1)c1ccnn2c(NCC3CC3)cnc12
InChIKey: HVZPHINNUZGJAZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 393.45, ALogP 2.04, HBA 8, HBD 2, PSA 96.68, QED 0.66
Compound (SMILES): COc1cc(N(C)CCO)ccc1/C=C1\C(=O)N(c2ccccc2)C(=S)N1C
InChIKey: PWMRZQQUPHANSG-QGOAFFKASA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 397.5, ALogP 2.73, HBA 5, HBD 1, PSA 56.25, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCC2)n1
InChIKey: PLXWUNBTMKXCMW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 351.45, ALogP 2.27, HBA 5, HBD 0, PSA 52.57, QED 0.85
Compound (SMILES): CCCCCCCn1cc(C(N)(CO)CO)nn1
InChIKey: NDXQEXZQRIJOIZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of aSMase (unknown origin)
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 256.35, ALogP 0.39, HBA 6, HBD 3, PSA 97.19, QED 0.56
Compound (SMILES): CN(C)CCCO/N=C1\c2cc(OCCCN(C)C)ccc2-c2cnc3ccccc3c21
InChIKey: ZSBBXDMHUNRJEH-BYCLXTJYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase 1 (unknown origin)
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.57, ALogP 4.27, HBA 6, HBD 0, PSA 50.19, QED 0.28
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@]3(C)CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C.Cl
InChIKey: AZEMWXBIYCVUHQ-KYNRVSRZSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of SHIP1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.72, ALogP 7.83, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(F)cc1C
InChIKey: OJWADORNRODOQA-YVLHZVERSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.41, ALogP 2.59, HBA 4, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): Cc1c(C(=O)NC(CCc2ccccc2)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: HUKGNDYXOZXNIF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.57, ALogP 4.85, HBA 3, HBD 3, PSA 91.06, QED 0.47
Compound (SMILES): CCCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1
InChIKey: LKMYDUPUYAWYEG-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.65, ALogP 3.35, HBA 8, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): C[C@@H](C[C@@H](O)C(C)(C)C=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: JIOQMDNOGDRMMS-WWAGXHOFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.71, ALogP 6.77, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(C(C)C)CC1
InChIKey: QMOGUJRFFQFGOR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.58, ALogP 3.34, HBA 9, HBD 2, PSA 105.2, QED 0.43
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(NC(=O)C2CCC(F)(F)C2)c1
InChIKey: DDBPEXIOZILUTR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 440.43, ALogP 4.91, HBA 4, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1
InChIKey: YLAJTTQGOWTNBK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 477.01, ALogP 5.11, HBA 5, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: WDKKHQZZJGDNEQ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: EC50 = 58170 nM (pChEMBL 4.239999771118164)
Descriptors: MW 447.04, ALogP 5.8, HBA 4, HBD 3, PSA 109.49, QED 0.28
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnn3c2)cc1C
InChIKey: WFVWZUCUOYEACB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.56, ALogP 1.89, HBA 8, HBD 2, PSA 118.17, QED 0.52
Compound (SMILES): CCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2C1
InChIKey: YBENAUBFAHYDHO-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 466.54, ALogP 3.12, HBA 7, HBD 2, PSA 108.92, QED 0.7
Compound (SMILES): O=C(Nc1cnccc1OCC1CC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: FYBXDJNRVFIQTH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.39, ALogP 2.87, HBA 5, HBD 2, PSA 93.21, QED 0.8
Compound (SMILES): C[C@H](CCN1CCC(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC2CCN(CC[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: JOLOSDPNSYVHND-RDTHBMROSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1095.47
Compound (SMILES): O=C(O)[C@H](CCCn1c(-c2ccc3ccccc3c2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1
InChIKey: IELQVWOFXJTAFN-QFIPXVFZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of recombinant human IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate measured after 45 mins by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 502.6, ALogP 4.14, HBA 7, HBD 4, PSA 131.51, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: MODFCHUDBQIQAH-QAYVNIIMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.56, ALogP 0.92, HBA 7, HBD 5, PSA 171.13, QED 0.27
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2CN(C)C)c1
InChIKey: XAWZDTQURCKDAK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.62, ALogP 4.2, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): Cc1c(-c2csc(Cl)n2)c(=O)n(-c2ccccc2)n1C
InChIKey: LZJHFPZMQHROFC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 305.79, ALogP 3.26, HBA 5, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): COc1cc(F)c([C@@H]2CN3CCON=C3[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: NZOSRLDMRAAASX-KSSFIOAISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 420.39, ALogP 3.05, HBA 5, HBD 2, PSA 75.19, QED 0.8
Compound (SMILES): CCCc1nc2c(N)nc3ccc(N)cc3c2s1
InChIKey: CRWUJLHZQANQJV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 258.35, ALogP 2.96, HBA 5, HBD 2, PSA 77.82, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(-c3ncco3)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZBXSBJBGXGZDPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 592.7, ALogP 5.57, HBA 10, HBD 2, PSA 113.58, QED 0.19