lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(C)c(C)cc43)cc2)c1
InChIKey: DWAGGUQJLSNEEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 567.69, ALogP 3.57, HBA 7, HBD 1, PSA 96.77, QED 0.35
Compound (SMILES): COCCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: GWRZMVNMDPUMHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 583.56, ALogP 5.51, HBA 5, HBD 1, PSA 79.11, QED 0.3
Compound (SMILES): CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: WOLXSMOIVRMEIL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 564.52, ALogP 5.38, HBA 5, HBD 1, PSA 93.67, QED 0.33
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(Cl)c(Cl)cc43)cc2)c1
InChIKey: VVSAPIDRRVMKFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 608.53, ALogP 4.26, HBA 7, HBD 1, PSA 96.77, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)cc1
InChIKey: BEKQKLIWZQJREN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 570.69, ALogP 4.19, HBA 6, HBD 1, PSA 91.42, QED 0.44
Compound (SMILES): NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-QOZOJKKESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of voltage-gated Na channel 1.5 (unknown origin)
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 319.27, ALogP -5.52, HBA 11, HBD 8, PSA 190.25, QED 0.23
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
InChIKey: XIOUIJRUBUIKSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 304.35, ALogP 3.22, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc1
InChIKey: OFLIHYXEJVKHNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 318.38, ALogP 3.23, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIKey: RLFKILXOLJVUNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.47, ALogP 5.01, HBA 5, HBD 1, PSA 73.44, QED 0.44
Compound (SMILES): CCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: FNNPSIGQQWCKKB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 212.25, ALogP 3.11, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.26, ALogP 2.89, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: FVFFDKKTXYVCCW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48169
Assay: Binding affinity to human recombinant GABAA alpha4 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)c1
InChIKey: XFWGEKHPBVFSFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 584.5, ALogP 4.93, HBA 6, HBD 0, PSA 71.55, QED 0.37
Compound (SMILES): Cc1ccc(C23CNCC2C3)cc1
InChIKey: OFYVIGTWSQPCLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 173.26, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: LMDJCZQDFNSVLY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary pituitary cells assessed as reduction in (D-Trp6)LHRH-induced LH release
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 496.68, ALogP 6.39, HBA 4, HBD 3, PSA 66.74, QED 0.25
Compound (SMILES): Nc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: DTVBJIVUGSOZDZ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: QGMAGELKPVCCBR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary pituitary cells assessed as reduction in (D-Trp6)LHRH-induced LH release
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.62, ALogP 5.02, HBA 4, HBD 3, PSA 83.81, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: CLQLJTQBIWNDOX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary pituitary cells assessed as reduction in (D-Trp6)LHRH-induced LH release
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 508.63, ALogP 4.38, HBA 5, HBD 3, PSA 100.88, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIKey: IFRHRAPSJRMCTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary pituitary cells assessed as reduction in (D-Trp6)LHRH-induced LH release
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.63, ALogP 4.38, HBA 5, HBD 3, PSA 100.88, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1
InChIKey: GCTTXJNUVGNBBQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary pituitary cells assessed as reduction in (D-Trp6)LHRH-induced LH release
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.57, ALogP 3.23, HBA 5, HBD 3, PSA 100.88, QED 0.44
Compound (SMILES): CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: YJBAGQATRBRFBC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.62, ALogP 3.72, HBA 6, HBD 2, PSA 90.02, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN(C)C)cc1
InChIKey: ROXBNNWLTLUZPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.57, ALogP 4.07, HBA 5, HBD 0, PSA 50.6, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2
InChIKey: VARHXCYGZKSOOO-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.21, ALogP 1.34, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: QXZDLLBFWVISIF-MEMLXQNLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.65, ALogP 4.96, HBA 8, HBD 2, PSA 113.85, QED 0.36
Compound (SMILES): CCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: UGNLDDCLOPBPBY-HZCBDIJESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 530.68, ALogP 5.35, HBA 8, HBD 2, PSA 113.85, QED 0.32
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21
InChIKey: JODMSXNYADHQBE-RQNOJGIXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 570.74, ALogP 6.27, HBA 8, HBD 2, PSA 113.85, QED 0.26
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIKey: RXWNCPJZOCPEPQ-NVWDDTSBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): CCCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2c1
InChIKey: SCWXJXQSCXJQET-YHBQERECSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 544.7, ALogP 5.74, HBA 8, HBD 2, PSA 113.85, QED 0.28
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: RLLSCGRLMPJHDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.59, ALogP 5.55, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-AVRDEDQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-GCJKJVERSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3c(C)cccc3[C@@H](O)C2)CC1
InChIKey: SRLHPXQPUSGNLH-NLFFAJNJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human ORL1 expressed in CHO cells by GTPgammaS binding assay relative to nociceptin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.55, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSMJMACKNHBKSD-XUTJKUGGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.62, ALogP 5.97, HBA 7, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: FFMXJAAJTIMRRO-WGSAOQKQSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 555.51, ALogP 6.26, HBA 7, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccs3)cc1OC2(C)C
InChIKey: HBOZOOYIOXJZFX-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 368.54, ALogP 6.39, HBA 3, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: YBDCCURZNSZBBO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.63, ALogP 4.85, HBA 7, HBD 1, PSA 62.75, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BANOAHCDQRCVAB-KZNIJNHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mu opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on morphine-induced inhibition of electrically-stimulated contraction at 30 uM
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 2, PSA 57.86, QED 0.61
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: RFSFIDGEFVXSQM-OUKQBFOZSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Inhibition of EphB1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.45, ALogP 5.06, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: SIWILCBNYOGJQH-LDADJPATSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from recombinant human PKC-epsilon after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)CC(CC(C)C)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: ADNDQUKOVGKCGQ-UDWIEESQSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.57, ALogP 4.49, HBA 6, HBD 1, PSA 77.76, QED 0.46
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: COBJXRZGVAGZLH-MHWRWJLKSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 413.38, ALogP 2.52, HBA 8, HBD 1, PSA 125.2, QED 0.32
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCOCC1
InChIKey: SLSKQRHMOPTNAU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.26, ALogP 1.27, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity to GlucR in rat liver membrane
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)NC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
InChIKey: UKJMYPORNSQINW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat recombinant cathepsin K expressed in Sf21 cells by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.47, ALogP 1.52, HBA 7, HBD 2, PSA 115.94, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: KCXYCCAYSVRIQM-LFIBNONCSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: HTALWVZQUMMIDH-GZTJUZNOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.45, ALogP 3.11, HBA 7, HBD 1, PSA 86.99, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C1(CCNCC1)C(=O)N2Cc1cc2cnc(C#N)nc2n1CC(C)(C)C
InChIKey: KNNCFAJHGHOEJI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat recombinant cathepsin K expressed in Sf21 cells by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 458.57, ALogP 3.53, HBA 7, HBD 1, PSA 96.07, QED 0.64
Compound (SMILES): Nc1nc2sc3c(c2c(=O)s1)CCCC3
InChIKey: CLDVQGQXZUANQB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 238.34, ALogP 2.18, HBA 5, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: OBSFXHDOLBYWRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.42, ALogP 5.04, HBA 5, HBD 2, PSA 89.01, QED 0.39
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc(O)c(-c4c(O)cc5c(c4O)Oc4c(Oc6cc(O)cc(O)c6)c(O)cc(O)c4O5)c2O)O3)c1
InChIKey: FHYNTHBAMAEFJB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 742.55, ALogP 7.2, HBA 18, HBD 12, PSA 298.14, QED 0.08
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: OMBSMQLLFJMMRZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.49, ALogP 4.48, HBA 6, HBD 1, PSA 90.65, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3ncccc23)cc1
InChIKey: GOUUJVYUPXBGJV-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.48, ALogP 4.62, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: VJKZWCDPQVJZPN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.48, ALogP 4.62, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
InChIKey: IYMDFDVNLSIDNM-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.34, ALogP 6.34, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: FPXKHLLFINPQDM-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.5, ALogP 2.74, HBA 7, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIKey: OFLLVGNLDKSIDQ-LDADJPATSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F
InChIKey: GQNSETYZJHTWKU-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.89, ALogP 5.83, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIKey: GZQQCXUDJSDGDP-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.89, ALogP 5.83, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3nc(C)ccc23)cc1
InChIKey: JJDKIMFXBUCKOH-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.51, ALogP 4.79, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-]
InChIKey: NAYRELMNTQSBIN-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.65, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/Cyclin-A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(OC)ccc23)cc1
InChIKey: ZVMIOQZOGQWDEA-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.5, ALogP 4.63, HBA 7, HBD 1, PSA 99.88, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1
InChIKey: NUJTUIGACNSSPN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.96, ALogP 5.15, HBA 7, HBD 1, PSA 99.88, QED 0.31
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(Cl)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1
InChIKey: DKWFEIFAARXAGM-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.96, ALogP 5.15, HBA 7, HBD 1, PSA 99.88, QED 0.31
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Cl)n1
InChIKey: GXEFYASNJAKNDH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.75, ALogP 2.24, HBA 4, HBD 0, PSA 67.34, QED 0.75
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Br)n1
InChIKey: KLGZHRRNEWCZOG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.2, ALogP 2.35, HBA 4, HBD 0, PSA 67.34, QED 0.73
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ncc(F)cc1F
InChIKey: BBWLECUMIKQXRH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.29, ALogP 1.86, HBA 4, HBD 0, PSA 67.34, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BHBOSTKQCZEAJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.46, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
InChIKey: FCQCJRFRHUFKAT-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.33, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: UCHITAGTDQJGJR-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.33, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIKey: FPJDTUYZSJZOJL-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.88, ALogP 5.97, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(Cl)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: QPQUZLITXBXYLW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.79, ALogP 7, HBA 5, HBD 1, PSA 73.58, QED 0.27
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: RJLQCJGZDCLHKE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.27, ALogP 2.14, HBA 4, HBD 0, PSA 67.34, QED 0.58
Compound (SMILES): CC1=C(C)S(=O)(=O)N(c2c(F)c(F)nc(F)c2F)C1=O
InChIKey: DIJYNWHPGJHFCY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.23, ALogP 1.61, HBA 4, HBD 0, PSA 67.34, QED 0.58
Compound (SMILES): CC1=C(c2ccccc2)C(=O)N(c2c(F)c(F)nc(F)c2F)S1(=O)=O
InChIKey: VOKJFQSOPRHDDM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.3, ALogP 2.75, HBA 4, HBD 0, PSA 67.34, QED 0.6
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)c(F)c(F)c1F
InChIKey: PRZSYGOCKORJBH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.27, ALogP 2.89, HBA 3, HBD 0, PSA 54.45, QED 0.44
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ccncc1.[O-][Cl+3]([O-])([O-])O
InChIKey: AIOPRUMQDAHASD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.31, ALogP 1.59, HBA 4, HBD 0, PSA 67.34, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: CCGODDKNKIRBST-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.23, ALogP 1.99, HBA 4, HBD 0, PSA 67.34, QED 0.59
Compound (SMILES): NC(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: SRCWGMVFWXIPTF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 205.17, ALogP 0.07, HBA 4, HBD 1, PSA 96.06, QED 0.7
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1
InChIKey: DGBKNTVAKIFYNU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CREB-LBD and GAL4-DBD fused human GPR119 expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 505.53, ALogP 3.56, HBA 11, HBD 1, PSA 157.25, QED 0.37
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: MIUMXIIYGOSUSN-LDADJPATSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: SAGDKSKVPMPQCM-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.34, ALogP 7.36, HBA 5, HBD 1, PSA 73.58, QED 0.27
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha receptor by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1
InChIKey: PQLKHTRGIRKEMK-GZTJUZNOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 398.41, ALogP 2.62, HBA 7, HBD 1, PSA 91.29, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl
InChIKey: MIDKPVLYXNLFGZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
InChIKey: PRAUVHZJPXOEIF-AOLYGAPISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: VMEFMXDKUPNZBH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
InChIKey: XGMFVZOKHBRUTL-QURGRASLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GNZLUJQJDPRUTD-KQYNXXCUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 expressed in Escherichia coli assessed as reduction in CO2 hydration by stopped flow assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.33, ALogP -2.75, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: OTCSXQIUVAXJNR-LDADJPATSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 434.49, ALogP 3.16, HBA 7, HBD 1, PSA 81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: YYDMEIVVYUPBAW-XNTDXEJSSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: RCAFZHFLIBYWGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 366.45, ALogP 2.95, HBA 6, HBD 1, PSA 74.25, QED 0.77
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: HGXZQFOHAJZQST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [121I]CCL22 from human CCR4 receptor by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468, ALogP 5.11, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.CS(=O)(=O)O
InChIKey: SCHHZFFMPJPBEP-OZYXQCEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at kappa opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on U50,488H-induced inhibition of electrically-stimulated contraction at 100 uM
Measurement: Kd = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.6, ALogP 4.3, HBA 5, HBD 1, PSA 46.86, QED 0.62
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIKey: JUZSSTZMGZLRNQ-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in cells assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.54, ALogP 3.94, HBA 5, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: NDDILJOFOANMKC-GJTAXJSXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 507.74, ALogP 5.44, HBA 4, HBD 0, PSA 64.41, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DDLNRLXMPCNPAF-IQPILQITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 455.73, ALogP 5.08, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DDLNRLXMPCNPAF-STHLYLOOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 455.73, ALogP 5.08, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
InChIKey: CFBUZOUXXHZCFB-OYOVHJISSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using FAM-cAMP as substrate measured after 1 hr by IMAP TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: YNZJHECUVVZSLB-JDEVNGBYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 497.77, ALogP 5.26, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: XUMAXPIIUJYLNX-OLFWIATPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 531.79, ALogP 5.45, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: HMGSYODAZJHCRL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 560.65, ALogP 6.06, HBA 6, HBD 1, PSA 87.9, QED 0.26
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: AACZCKZTUMTPKO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 578.64, ALogP 6.2, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1
InChIKey: PRLPUFDEFXKPJO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BUY9
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(O)cc1)n2CCC(C)C
InChIKey: KWGUVZUNTGXISE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.53, ALogP 4.86, HBA 4, HBD 1, PSA 58.36, QED 0.59
Compound (SMILES): CCOCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: QEIHPMKEVRZNEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.48, ALogP 3.7, HBA 6, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CPWSAJBBZKPYRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.51, ALogP 4.09, HBA 6, HBD 1, PSA 70.95, QED 0.58
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: ZFKGDYZACMFEDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: GCWMGQFAGIVZCJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant ERBB2
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 470.53, ALogP 4.74, HBA 6, HBD 1, PSA 70.95, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: PRGQUWCDXPFMCG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 484.55, ALogP 4.88, HBA 6, HBD 1, PSA 70.95, QED 0.37
Compound (SMILES): COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: XEPJRQDBXHUPBR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.48, ALogP 2.06, HBA 7, HBD 3, PSA 102.18, QED 0.5