lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: KMLVACYJGWFFAW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 414.56, ALogP 3.75, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: MIWDBKYDYWIMMF-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 743.74, ALogP 3.04, HBA 6, HBD 7, PSA 217.02, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: VWXWFRWMYFXHQA-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance binding assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 731.8, ALogP 1.98, HBA 8, HBD 7, PSA 243.32, QED 0.09
Compound (SMILES): C=CCc1ccccc1Oc1cncc2sc(C(N)=O)cc12
InChIKey: BFEKSHZVCSSDIT-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 310.38, ALogP 3.92, HBA 4, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): CCCCCCCCCc1ccc(CNCC(F)CC(=O)O)cc1
InChIKey: RFNNVHCCTIWJLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 337.48, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCC2)C(=O)N3)c1
InChIKey: SIVWNWQUUDHRMU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 306.34, ALogP 4.13, HBA 2, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCCCC2
InChIKey: XVGXCHRWZFIARX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 311.81, ALogP 5.16, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(=O)NC[C@H]1C[C@@H](C(=O)O)C[C@@H]1NC(=N)N
InChIKey: MNHLEPGNZSLMIO-PRJMDXOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 242.28, ALogP -0.92, HBA 3, HBD 5, PSA 128.3, QED 0.32
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1cnc2ccccc2c1
InChIKey: FIEWTBHPTPMJPY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 432.52, ALogP 3.69, HBA 5, HBD 3, PSA 104.21, QED 0.45
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: WQFMXZOYAIPMFZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 271.75, ALogP 4.24, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1ccc2c(c1)OCC2
InChIKey: ANCHZQJTSKHDFM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 423.51, ALogP 3.07, HBA 5, HBD 3, PSA 100.55, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: OIHQEZCJZGBZER-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.53, ALogP 6.09, HBA 4, HBD 1, PSA 65.21, QED 0.43
Compound (SMILES): Brc1cccc(Nc2cnnc3ccccc23)c1
InChIKey: WVNAAWCVKNMCCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.16, ALogP 4.14, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCC(NCCCCCCNS(=O)(=O)c1ccccc1)C2Cc1cccnc1
InChIKey: BBBHXYBEATZCHO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 507.7, ALogP 4.86, HBA 5, HBD 2, PSA 80.32, QED 0.32
Compound (SMILES): c1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: KRGHFGLVEIKPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 414.56, ALogP 3.94, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): O=C(O)CCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIKey: UQKNBUMTTCHIOJ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: IC50 value was evaluated by measuring the displacement of [3H]iloprost from Prostaglandin I2 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.6, ALogP 7.7, HBA 3, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): CCCCCCCCCc1ccc(CNCCC(F)(F)C(=O)O)cc1
InChIKey: GJSCDTCSBXBNCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 355.47, ALogP 5.18, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3Br)cncc2s1
InChIKey: POPWZVOEYKJKQC-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.65, ALogP 4.6, HBA 4, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: MUFPYUMPKFPPPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 3.15, HBA 5, HBD 1, PSA 80.95, QED 0.59
Compound (SMILES): O=C(O)CCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: PREDFJJTVISLLW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 321.38, ALogP 4.81, HBA 3, HBD 1, PSA 63.33, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(F)cc3)cncc2s1
InChIKey: VWWWVULOOUGQGU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.3, ALogP 3.33, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CCCCCCCCCCCC(=O)N1C(=O)O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]1CCC
InChIKey: WDIMHMFQRHBEKD-FCHUYYIVSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for inhibitory activity against type II Phospholipase A2 (PLA2) isolated from japanese mamushi (Agkistrodon halys blomhoffii) venom
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 506.62, ALogP 4.63, HBA 7, HBD 0, PSA 105.2, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: SNFLPWUCINBUSV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.42, ALogP 4.49, HBA 4, HBD 1, PSA 65.21, QED 0.77
Compound (SMILES): CC(C)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: JLBMTUOIXPSEBV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.39, ALogP 4.31, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): Nc1ccc2cccc(O)c2n1
InChIKey: UFVLIVCXTIGACT-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1380000 nM (pChEMBL 2.859999895095825)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.61
Compound (SMILES): O=C(O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: SRAHBOKVSSZEHQ-LSDHHAIUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Tested for binding affinity towards thymidylate synthase
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 499.5, ALogP -0.52, HBA 7, HBD 5, PSA 207.48, QED 0.25
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(N)=O
InChIKey: FQUBVABZMJBUTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.47, ALogP 2.84, HBA 5, HBD 1, PSA 87.85, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ARJKYPLGKHVBPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 442.61, ALogP 4.53, HBA 5, HBD 1, PSA 52.98, QED 0.41
Compound (SMILES): c1cc2[nH]cc(CCCN3CCCCC3)c2cc1-n1cnnc1
InChIKey: BVGIRRGCWWHUON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 309.42, ALogP 3.17, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)CC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: IEOOUUUGLBHOIM-MLCCFXAWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 410.49, ALogP 1.12, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): CC(C)N1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: MGZWNYPRVSHBBR-OYKVQYDMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.54, ALogP 1.71, HBA 6, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): C=C(CC[C@]12O[C@H](c3csc(NC)n3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RPTLGGLEFQWVJC-ZKVSVQTKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 742.89, ALogP 4.94, HBA 12, HBD 5, PSA 201.81, QED 0.08
Compound (SMILES): CCCCCCCn1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)n1
InChIKey: JNAQEIPNFVZKSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.44, ALogP 2.97, HBA 6, HBD 3, PSA 113.16, QED 0.35
Compound (SMILES): CCCCCCCCC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: NSEVTFLGGHULPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 369.44, ALogP 4.28, HBA 3, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XLBMYITUSXRUHR-ZMSDPHGOSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1021.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FOXJWVBDTQFOLG-LWRUXDFDSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1021.14
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)C3CCCC3)c2=O)c1F
InChIKey: VDAURUXLOJUIQU-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 487.52, ALogP 3.98, HBA 6, HBD 1, PSA 79.25, QED 0.55
Compound (SMILES): COc1cccc2ncnc(NCc3ccccc3)c12
InChIKey: WRYWVLLIKZNFQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CCCCCCCCCCCC(=O)N1C(=O)O[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]1CCC
InChIKey: WDIMHMFQRHBEKD-VXKWHMMOSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for inhibitory activity against type II Phospholipase A2 (PLA2) isolated from japanese mamushi (Agkistrodon halys blomhoffii) venom
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.62, ALogP 4.63, HBA 7, HBD 0, PSA 105.2, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XMSNUILEXCHDAF-USFQEDDRSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1021.14
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(N)C#N
InChIKey: FCTXPXRKXJGPBT-XWDNMSNZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of rats using [3H]paroxetine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.36, ALogP 1.66, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: AERBGYMOICIFRM-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 279.38, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PCGXWSCASZVBJT-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 251.33, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): C#CC(N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIKey: KVSRHZKOXHLCCI-XJIUDMAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of rats using [3H]paroxetine
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 270.38, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1C(O)c1nccs1
InChIKey: APRVRUVZWFSCQI-SCCNAQOGSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 427.57, ALogP 3.18, HBA 5, HBD 1, PSA 73.74, QED 0.74
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)C1=NS(=O)(=O)c2cc3c(cc2N1)OCCO3
InChIKey: KDBRIQWOAUIZBT-ZDUSSCGKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.43, ALogP 0.9, HBA 7, HBD 2, PSA 123.16, QED 0.7
Compound (SMILES): NC1=NC(=O)C(c2ccccc2)O1
InChIKey: NRNCYVBFPDDJNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 176.18, ALogP 0.6, HBA 3, HBD 1, PSA 64.68, QED 0.68
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)OC
InChIKey: NTIDCRDXZDIPPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.47, ALogP 3.01, HBA 7, HBD 1, PSA 83.09, QED 0.38
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)C(C)C)c2=O)c1F
InChIKey: JGFGKTANNILPNX-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.48, ALogP 3.44, HBA 6, HBD 1, PSA 79.25, QED 0.58
Compound (SMILES): Nc1cccc2ncnc(NCc3ccccc3)c12
InChIKey: MBUYMCKMFDNNPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): CCOC(=O)CCCCNCCOc1ccc(Cc2ccccc2)cc1
InChIKey: AEQJKSZXYRXBCY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.48, ALogP 3.98, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc[nH]3)[C@@H]1C2
InChIKey: JHFJJZDYPUTFGU-XYHDIVKCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 358.48, ALogP 4, HBA 2, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: YEBHYZUPXATQHB-SFTDATJTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 407.51, ALogP 3.2, HBA 3, HBD 1, PSA 73.48, QED 0.72
Compound (SMILES): Nc1ccn2c(-c3ccncn3)c(-c3ccccc3)nc2n1
InChIKey: CECKFLSHKDGWGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 288.31, ALogP 2.44, HBA 6, HBD 1, PSA 81.99, QED 0.61
Compound (SMILES): CCC(N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIKey: LFIMCYFWWBLEGS-XJIUDMAQSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Percentage inhibition of N-methyl-D-aspartic acid (NMDA) receptor produced by oocytes
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccc(O)c(O)c2)C1
InChIKey: ODIYTWXTFQEXKZ-UHFFFAOYSA-N
Target: cyclic AMP phosphoprotein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q712U5
Assay: Effective concentration that gives maximal stimulation of cyclic AMP production over the concentration range tested.
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 270.33, ALogP 2.26, HBA 4, HBD 3, PSA 69.72, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@]1(CO)CCC(=O)O1
InChIKey: IJBRVCLEYDEESF-HXUWFJFHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of phorbol 12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): O=C(O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)O
InChIKey: IERLBDBFWXMBTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.43, ALogP 3.35, HBA 4, HBD 2, PSA 93.06, QED 0.51
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JAHHYWCKKNSXSR-VAIKXJNYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1008.09
Compound (SMILES): Cc1nnc(O)nc1NCc1ccc(Cl)cc1
InChIKey: LXHRVYBKTPIEMY-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.69, ALogP 2.15, HBA 5, HBD 2, PSA 70.93, QED 0.87
Compound (SMILES): CCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WFMGEMPWKRJJHM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.3, ALogP 4.07, HBA 4, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): CCOC(=O)CNCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: VZPPTGOLSALDBC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.42, ALogP 3.2, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@@H](C)CCCO
InChIKey: YGIFNSQNNAKTMR-VJBMBRPKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 566.71, ALogP 5.28, HBA 9, HBD 1, PSA 109.75, QED 0.31
Compound (SMILES): O=C(c1cncnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: LXBLZWILQQRSKM-SFTDATJTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.51, ALogP 2.66, HBA 5, HBD 0, PSA 83.47, QED 0.64
Compound (SMILES): O=C(c1cccnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: VDLBNHQMANSADJ-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.53, ALogP 3.27, HBA 4, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](/C=C/C(=O)N[C@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-HUHHHVMHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Human Tachykinin receptor 1
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nc(C)no3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ADDGKDVEWGCIMC-SQEWKZTKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 560.56, ALogP 0.96, HBA 11, HBD 5, PSA 209.74, QED 0.24
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: IYOGKTIRIRHPOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.46, ALogP 4.64, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: IEEJSEQJVHAWCD-CIXVHWRMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.56, ALogP 6.45, HBA 4, HBD 2, PSA 91.12, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XNKWVVKWYAKSKL-FIMHQZNMSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1005.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XMKNKIOBKWJSAZ-MDWLARINSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 993.08, ALogP -3.86, HBA 14, HBD 14, PSA 420.05, QED 0.04
Compound (SMILES): COC(=O)CCN(C)CCCOc1ccc(Cc2cccnc2)cc1
InChIKey: LGESWWOVYZGQRG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.44, ALogP 2.94, HBA 5, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): COCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: MTHAQRUNOBWZQZ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.37, ALogP 3.33, HBA 5, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C#N)cc3)cncc2s1
InChIKey: STZJHKYUSSOJOA-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 309.35, ALogP 3.32, HBA 5, HBD 1, PSA 75.01, QED 0.81
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(Cl)c3)cncc2s1
InChIKey: LIVRSWZNTAGKAI-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CCOC(=O)CCNCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: SXIVPFHAQYQFMO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 341.45, ALogP 3.59, HBA 4, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): O=C1Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2C12CCCCC2
InChIKey: IEJRGCKSKIRXCW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 322.36, ALogP 4.42, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): O=C(O)CCC(=O)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: WIIPDMKCOMUWSD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9177 nM (pChEMBL 5.039999961853027)
Descriptors: MW 370.8, ALogP 3.26, HBA 5, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): c1cc2[nH]cc(CCN3CCCC3)c2cc1-n1cnnc1
InChIKey: WYXPLVWYFDBFBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 281.36, ALogP 2.39, HBA 4, HBD 1, PSA 49.74, QED 0.8
Compound (SMILES): c1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: NRYCUQFVARKWSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.56, ALogP 3.54, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): Oc1ccc(CCNCCCc2ccccc2)cc1
InChIKey: SJSNYEZWGGSNKY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 255.36, ALogP 3.16, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: HXDPHSXYLHIVSE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 341.43, ALogP 4.25, HBA 2, HBD 3, PSA 69.56, QED 0.37
Compound (SMILES): CCCCCCCc1ccc(CCCCNCCCP(=O)(O)O)cc1
InChIKey: LSZRFUXALRHLHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.49, ALogP 4.68, HBA 2, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: BDZJQGMIIWGSHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 357.43, ALogP 4.08, HBA 3, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SGJWQNVXXIURRS-VAIKXJNYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1009.1
Compound (SMILES): CN(C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O)C1CCCC1
InChIKey: JKBDFLKCEUJIHY-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.55, ALogP 4, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCOCCOCCOCC(F)(F)c1ccc(Oc2cncc3sc(C(=O)NC)cc23)cc1
InChIKey: JMJICFDZSPGFFM-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.53, ALogP 4.61, HBA 7, HBD 1, PSA 78.91, QED 0.36
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cncc2sc(C(N)=O)cc12
InChIKey: GXKBEYDVXWUWKQ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-JZJAWGSMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Human Tachykinin receptor 1
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-UDNXBLAOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Human Tachykinin receptor 1
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Oc2cncc3sc(C(N)=O)cc23)c1
InChIKey: ALINQTRPGZPPSN-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.37, ALogP 3.8, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc2c(Nc3cccc(Br)c3)ncnc12
InChIKey: QJBJVUJYJKBCJC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.16, ALogP 4.04, HBA 5, HBD 1, PSA 80.95, QED 0.57
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN(CCO)CCO)cc3)cncc2s1
InChIKey: UBIYQKXFSXDRGL-ZZXKWVIFSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.55, ALogP 1.6, HBA 8, HBD 4, PSA 138.01, QED 0.3
Compound (SMILES): O=C1Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2C12CCCC2
InChIKey: AWTOGSZGTICREU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 308.34, ALogP 4.03, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: RTMXGSLXWFFVFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 282.3, ALogP 3.49, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)N2
InChIKey: NIOCARGZGKGNDA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 282.37, ALogP 3.82, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(N3CCOCC3)ccc2S1(=O)=O
InChIKey: CONIWPMBHVSSRT-ZQRQZVKFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.55, ALogP 0.99, HBA 6, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MPOROIRTTIWCOX-MMLPPSPCSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 997.16, ALogP -2.45, HBA 13, HBD 13, PSA 399.82, QED 0.04
Compound (SMILES): CCCCCCCCC(O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: AMJOZICHTKJDOI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.46, ALogP 4.13, HBA 3, HBD 4, PSA 89.79, QED 0.29
Compound (SMILES): CCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)cc2)cc1
InChIKey: SHISURVONRMBAW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.48, ALogP 5.13, HBA 2, HBD 3, PSA 69.56, QED 0.35
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnn[nH]3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SNRWLRRQENWTGR-UBAHACBWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.53, ALogP -0.22, HBA 11, HBD 6, PSA 225.28, QED 0.2
Compound (SMILES): CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: IRVXUNWKLKIDOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 324.43, ALogP 1.93, HBA 5, HBD 1, PSA 52.98, QED 0.78
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: LHNMAPVBKWRJSP-LROBGIAVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 551.64, ALogP 0.84, HBA 8, HBD 2, PSA 148.18, QED 0.33
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WECRLAZSZWCWDE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 466.35, ALogP 4.85, HBA 4, HBD 3, PSA 88.02, QED 0.25
Compound (SMILES): Cc1nnc2nc(C)c(C)c(=O)n2n1
InChIKey: ICDPGHHIRJUBKW-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 191.19, ALogP -0.2, HBA 6, HBD 0, PSA 73.04, QED 0.58
Compound (SMILES): Cc1nc2nnc(C(C)(C)C)nn2c(=O)c1C
InChIKey: XEKJJWCUKFWYBU-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 233.28, ALogP 0.79, HBA 6, HBD 0, PSA 73.04, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1
InChIKey: NYKCGQQJNVPOLU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 425.4, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)c(F)c3)cncc2s1
InChIKey: RLPRYNHUBJVIBD-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.75, ALogP 3.98, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): Nc1cccc2c(Nc3cccc(Br)c3)ncnc12
InChIKey: WQZUDZYVETUDRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): N=C(N)Nc1nc(-c2ccc(CNc3cc4ccccc4[nH]3)s2)cs1
InChIKey: AACAAGNVXDJOGK-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Binding affinity towards adenosine deaminase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.49, ALogP 4.27, HBA 5, HBD 5, PSA 102.61, QED 0.27
Compound (SMILES): O=CN(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O)C(=O)O
InChIKey: XXEYMOUSTWPDDB-FUIMDIGMSA-N
Target: Adenylosuccinate synthetase isozyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30520
Assay: Inhibitory concentration against Adenylosuccinate synthetase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 457.29, ALogP -3.45, HBA 10, HBD 7, PSA 243.7, QED 0.06
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: KPVZKFZUHBUISH-QPJJXVBHSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.48, ALogP 1.93, HBA 7, HBD 4, PSA 120.78, QED 0.41
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(C)=O)cc3)cncc2s1
InChIKey: PLTDSVDNFDQSDM-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 326.38, ALogP 3.65, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@@H](C)Cc1ccccc1
InChIKey: WNKGMQLRHKONID-ZFWWWQNUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against recombinant human cathepsin B was determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 277.36, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
InChIKey: LISLUXJODLGWGJ-VQHVLOKHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.24, ALogP 3.13, HBA 5, HBD 1, PSA 108.75, QED 0.45