lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1
InChIKey: YFDPNMWFLAILNE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 573.74, ALogP 8.4, HBA 6, HBD 0, PSA 71.7, QED 0.08
Compound (SMILES): N#Cc1ccc(OCC2CCN(Cc3ccccc3I)CC2)cc1
InChIKey: XAHYECGAUPDIGA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 432.31, ALogP 4.45, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1cccnc1)N[N+](=O)[O-]
InChIKey: HPQDVOLEJAWTBM-LBPRGKRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 309.37, ALogP -0.58, HBA 6, HBD 4, PSA 144.49, QED 0.15
Compound (SMILES): Oc1ccc(CC2NCCc3ccccc32)cc1O
InChIKey: VWTDJIDABVMGQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The compound has been evaluated for its binding affinity towards Dopamine receptor D2 by displacing the radioligand [3H]YM-09151-2 (0.5 nM) in rat striatal synaptosomes.
Measurement: Ki = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CCc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(=O)O
InChIKey: ULVZIXXWDWLMTR-AWKZXERUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 3736.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N1CCC(C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)CC1
InChIKey: CHFSUBAWCSEVOL-IHHOTKDMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 3733.29
Compound (SMILES): CC(=O)Oc1cc(C(=O)Nc2ccccc2NC(=O)c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1OC(C)=O
InChIKey: NXYQCXADUGUDTO-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 664.58, ALogP 3.74, HBA 14, HBD 2, PSA 216, QED 0.23
Compound (SMILES): CC(=O)Oc1cc(C(=O)Nc2cccc(NC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)c2)cc(OC(C)=O)c1OC(C)=O
InChIKey: CWQDDOYRQBHJKU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 664.58, ALogP 3.74, HBA 14, HBD 2, PSA 216, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: KLMQBRFDQLZSNK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.35, ALogP 2.42, HBA 8, HBD 8, PSA 179.58, QED 0.3
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIKey: SSUPTYZRUHJVNT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 548.5, ALogP 3.89, HBA 10, HBD 2, PSA 163.4, QED 0.31
Compound (SMILES): O=C(NCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: DXDRUODUPZRSCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 250.35, ALogP 1.97, HBA 2, HBD 3, PSA 69.81, QED 0.7
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3ccc[n+]([O-])c3)n2)c1
InChIKey: LPUMVYSUHSFPNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.41, ALogP 3.32, HBA 6, HBD 1, PSA 82.57, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(CCCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DSXKSFIYYZVWMO-DJHGOXGWSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory constant against thermolysin.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.6, ALogP 3.76, HBA 4, HBD 5, PSA 131.52, QED 0.23
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CC(C)(C)O/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: GIEYLMAGASWTCQ-VYHVLRCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.84, ALogP 3.93, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CO/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-YYLCCNLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cccc(C(=O)C(O)(O)C(=O)OC)c1)C(N)=O
InChIKey: FOBFWRWPTKXPAH-RJZVVRIISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for wild type Src SH2 domain using BIAcore binding assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 652.65, ALogP -1.63, HBA 11, HBD 8, PSA 288.82, QED 0.03
Compound (SMILES): CCCCCCCCCNC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QGSSOBWAUWLWGY-YCIOTGQKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 551.77, ALogP 6.11, HBA 4, HBD 3, PSA 96.53, QED 0.22
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5oc(S(C)(=O)=O)nc5C[C@]4(C)C3CC[C@@]21C
InChIKey: CQKSPMJUOQZFSF-XJDHRKLKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.57, ALogP 3.4, HBA 5, HBD 1, PSA 80.4, QED 0.71
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5nc(S(C)(=O)=O)ncc5C[C@]4(C)C3CC[C@@]21C
InChIKey: FVNGPIXFMVMONU-NVTVTSBWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.6, ALogP 3.2, HBA 5, HBD 1, PSA 80.15, QED 0.55
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)C3CC[C@@]21C
InChIKey: CARMDDQDNTZVRV-NVTVTSBWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 416.58, ALogP 4, HBA 4, HBD 1, PSA 67.51, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)O)C(=O)O
InChIKey: ZYHWIUWXNSTLDT-IJAQWBBASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 3779.32
Compound (SMILES): Cc1cc(C)cc(Nc2cc(-n3ccnc3-c3ccccc3)ccn2)c1
InChIKey: YGYZFNQCPIDEBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.43, ALogP 5.29, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3cccc(F)c3)n2)c1
InChIKey: FSSRJBLZRYMFLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 359.41, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3cncnc3)n2)c1
InChIKey: JFROSSFDGZJGNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 343.39, ALogP 3.48, HBA 7, HBD 1, PSA 81.41, QED 0.61
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3cccnc3)n2)c1
InChIKey: ZQFFEUAQGFFMDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.41, ALogP 4.08, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5nc(S(C)(=O)=O)sc5C[C@]4(C)C3CC[C@@]21C
InChIKey: PCXZXUAMFDPJAK-XJDHRKLKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.64, ALogP 3.87, HBA 5, HBD 1, PSA 67.26, QED 0.68
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: HJGFIANFXKLTIO-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.35, ALogP 2.42, HBA 8, HBD 8, PSA 179.58, QED 0.3
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFMVGTHZMQOEEU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 814.96 nM (pChEMBL 6.090000152587891)
Descriptors: MW 282.34, ALogP 2.39, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C(O)CCCCCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: JCWGRMDOLOKANZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 303.31, ALogP 3.9, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: NXDONCXLPWAONO-NVTVTSBWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.58, ALogP 4, HBA 4, HBD 1, PSA 67.51, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccc(C(=O)C(=O)C(=O)OC)cc1)NC(C)=O)C(N)=O
InChIKey: XYKVQJUEQOLJRT-YSRCJMKQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for wild type Src SH2 domain using BIAcore binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 691.69, ALogP -1.63, HBA 11, HBD 7, PSA 294.53, QED 0.03
Compound (SMILES): COC(=O)C(=O)C(=O)c1ccc(CC(NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc1
InChIKey: WFEWTBGBFAWONP-IUILNNSISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for wild type Src SH2 domain using BIAcore binding assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 663.68, ALogP -2.11, HBA 11, HBD 7, PSA 277.46, QED 0.04
Compound (SMILES): COC(=O)C(O)(O)C(=O)c1ccccc1
InChIKey: QYHCWDVIEIXIRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for wild type Src SH2 domain using BIAcore binding assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 210.19, ALogP -0.28, HBA 5, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)NCC(=O)O)c1Br
InChIKey: HYTDLSONLNVXKF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei Dihydrofolate reductase
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 454.28, ALogP 0.97, HBA 8, HBD 4, PSA 162.68, QED 0.43
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)s1
InChIKey: PKHXJWYQMRFPTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.36, ALogP 4.1, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1ccnc2ccccc12
InChIKey: DXHVPEAORASDDI-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 507.59, ALogP 5.11, HBA 4, HBD 3, PSA 108.39, QED 0.31
Compound (SMILES): CN(C)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: GFSSPOGZPVYEQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 424.45, ALogP 4, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): COc1c2ccoc2cc2oc(C)cc(=O)c12
InChIKey: NZVQLVGOZRELTG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 230.22, ALogP 2.86, HBA 4, HBD 0, PSA 52.58, QED 0.64
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIKey: BDGXZMAYXTZKCG-ALYLKEMTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.6, ALogP 5.99, HBA 3, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCO
InChIKey: XFGBWRHTRJIBMS-PAMMARIWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.72, ALogP 4.3, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): Cc1nc(C)c(-c2ccnc(N)n2)s1
InChIKey: CTFDMGIBHFQWKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovirus infected sf9 cells using histone H1 susbtrate in presence of [gamma32P]ATP after 10 mins by scintillation counting method
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 206.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.69, QED 0.77
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(O)cc2)n1
InChIKey: MUSBOHKPZFHPFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 299.36, ALogP 2.94, HBA 7, HBD 3, PSA 96.95, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCc1ccccc1OCC(N)=O
InChIKey: RSUVWJYQRKSYEN-NDOVKIIASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.73, ALogP 3.46, HBA 6, HBD 4, PSA 148.85, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCc1ccccc1
InChIKey: YCAVDTYEMIBWME-MIXNXMPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 557.74, ALogP 5.38, HBA 4, HBD 3, PSA 96.53, QED 0.25
Compound (SMILES): CC(C)[C@@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIKey: BDGXZMAYXTZKCG-GZWANVBQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 458.6, ALogP 5.99, HBA 3, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)=O)cc2)cc1
InChIKey: AIIXVAGTSFTWIF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.43, ALogP 4.04, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(O)c(O)c2)c1)c1ccc(O)c(O)c1
InChIKey: AUYCBVKSWYIBBP-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.36, ALogP 3.01, HBA 6, HBD 6, PSA 139.12, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: REWFZVQOGXANSR-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.36, ALogP 3.01, HBA 6, HBD 6, PSA 139.12, QED 0.38
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccccc3F)n2)s1
InChIKey: HOKDXVAONYXHJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 300.36, ALogP 4.1, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): ClCCl
InChIKey: YMWUJEATGCHHMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 84.93, ALogP 1.42, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: NDOUWULFFLHTHO-PAMMARIWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 515.65, ALogP 4.56, HBA 4, HBD 3, PSA 96.53, QED 0.37
Compound (SMILES): O=C(O)CN(CCc1ccccc1)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: HFYLPPKIAZFNAX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.43, ALogP 3.8, HBA 4, HBD 1, PSA 70.5, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QLIBFARZELQMJF-OALUTQOASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 427.5, ALogP 2.04, HBA 5, HBD 4, PSA 130.75, QED 0.51
Compound (SMILES): ClC(Cl)C(Cl)Cl
InChIKey: QPFMBZIOSGYJDE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 167.85, ALogP 2.59, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CCCCCl
InChIKey: VFWCMGCRMGJXDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 92.57, ALogP 2.03, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CC(Cl)CCl
InChIKey: KNKRKFALVUDBJE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 112.99, ALogP 1.85, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): ClC(Cl)(Cl)Cl
InChIKey: VZGDMQKNWNREIO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 153.82, ALogP 2.55, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1
InChIKey: CYWOCLUTJNEMNK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.36, ALogP 3.01, HBA 6, HBD 6, PSA 139.12, QED 0.38
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3ccc(O)cc3)c(O)c21
InChIKey: TXRSJMJPOHEYFI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.36, ALogP 3.53, HBA 4, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(CCCc3cc(O)c(O)c(O)c3)c(O)c21
InChIKey: UXQYMTVYTHZQRQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.41, ALogP 3.53, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(CCCc3ccc(O)cc3)c(O)c21
InChIKey: UZFYFZHFVTVFFK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.41, ALogP 4.11, HBA 4, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): C=CCNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: QHFPQUQWXGDVKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.42, ALogP 4.16, HBA 8, HBD 2, PSA 105.87, QED 0.37
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: AXAQVNRYNMCZCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.38, ALogP 3.6, HBA 8, HBD 2, PSA 105.87, QED 0.54
Compound (SMILES): Cc1nc(N(C)C)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: AHXBVGBTNPVUAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.41, ALogP 3.63, HBA 8, HBD 1, PSA 97.08, QED 0.55
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-]
InChIKey: KUZKVXUOMSVPOA-BQBZGAKWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: VIZCPLHQCMRRLL-IJAQWBBASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 3779.32
Compound (SMILES): COC(=O)[C@@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1
InChIKey: DRSRVBDYFUDJCK-CHWSQXEVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.41, ALogP -0.7, HBA 7, HBD 5, PSA 172.47, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: GCYXWQUSHADNBF-AAEALURTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 3355.72
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCC)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: MLNHDDPZZISFKM-ITFKSXOSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 4034.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)C(CCC(=O)O)NC(=O)CCCCCCCCCCCCCCC)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC
InChIKey: GWDCSHUMZJYEDQ-MACPKITOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 4090.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCc1ccc(OCC(N)=O)cc1
InChIKey: KARJRQAEBOLVTM-IPZQJPLYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 602.73, ALogP 3.46, HBA 6, HBD 4, PSA 148.85, QED 0.22
Compound (SMILES): CCC(C)O
InChIKey: BTANRVKWQNVYAZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 74.12, ALogP 0.78, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): ClC(Cl)Cl
InChIKey: HEDRZPFGACZZDS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 119.38, ALogP 1.99, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): CCC(=O)CC
InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 86.13, ALogP 1.38, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(CCC(=O)O)C(=O)O)c1Br
InChIKey: SZAVCZNFKJSWRN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei Dihydrofolate reductase
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 497.35, ALogP 2.73, HBA 8, HBD 4, PSA 170.88, QED 0.32
Compound (SMILES): COc1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(OC)c1
InChIKey: MHHCPQUFBADOGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.42, ALogP 4.09, HBA 7, HBD 1, PSA 74.09, QED 0.55
Compound (SMILES): COc1ccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc1
InChIKey: QEDGWRJJPHEGPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.39, ALogP 4.08, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): CC(=O)O[C@@]1(C)CCC(C)CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C)C1
InChIKey: SLMGRJCOWNFZIT-ZHDVCHJNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.79, ALogP 9.42, HBA 2, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1
InChIKey: QZJCKWFHBYEESM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 448.01, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O)C(=O)O
InChIKey: BKRINMBUPPRXMC-OPKCTDIQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 3935.5
Compound (SMILES): CC(Cc1ccccc1)(NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: HNPWLBONJSDJAH-BRIWLPCBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 459.55, ALogP 2.27, HBA 4, HBD 4, PSA 121.52, QED 0.37
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3ccc(O)c(O)c3)c(O)c21
InChIKey: QLNVCPCSZYFVQY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.35, ALogP 3.24, HBA 5, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): Clc1ccccc1Cl
InChIKey: RFFLAFLAYFXFSW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 147, ALogP 2.99, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CCCCCCCCC(CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: KDLINQJZCUBCHQ-MXFVBZROSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 3638.1
Compound (SMILES): NCCCC[C@@H](N)C(=O)N[C@H](CCC/N=C(/N)N[N+](=O)[O-])C(N)=O
InChIKey: NRDGOJQPHWAEES-RKDXNWHRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.39, ALogP -2.71, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O
InChIKey: BYVRLIUFCGUMSP-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 581.76, ALogP 3.98, HBA 5, HBD 5, PSA 151.65, QED 0.19
Compound (SMILES): C=CCCC
InChIKey: YWAKXRMUMFPDSH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 70.14, ALogP 1.97, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): COC(=O)c1cc2ccc1[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC/C=C(/C)CC[C@H](OC(C)=O)C2
InChIKey: FJJABLJLANFIQZ-FBBJXNIBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.76, ALogP 8.43, HBA 4, HBD 0, PSA 52.6, QED 0.27
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: OTMLAWRVLMYMDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.39, ALogP 3.4, HBA 7, HBD 3, PSA 82.96, QED 0.64
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: GDZTURHUKDAJGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.37, ALogP 3.67, HBA 6, HBD 2, PSA 70.93, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC
InChIKey: YQNQXEWMGZZXLV-OPJBSWRWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.113 nM (pChEMBL 9.949999809265137)
Descriptors: MW 3693.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC
InChIKey: UXZNMMDHVMDDBY-XONFNMTASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.0844 nM (pChEMBL 10.069999694824219)
Descriptors: MW 3707.25
Compound (SMILES): Clc1cc(Cl)cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
InChIKey: PRMOKNGXXJPBMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.25, ALogP 5.38, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Clc1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
InChIKey: IZXZEYNCDVNMCQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.81, ALogP 4.73, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: VSVKLTLXHHNTOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.74, ALogP 2.67, HBA 3, HBD 0, PSA 38.13, QED 0.8