lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR alpha
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: The binding affinity towards Alpha-2A adrenergic receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Compound was tested for the displacement of [3H]5-HT binding to cloned rat 5-hydroxytryptamine 7 receptor stably expressed in CHO cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5-HT2C receptor by radioligand displacement assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 (sst4) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Binding constant for CAMK2G kinase domain
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: The binding affinity towards the Alpha-2B adrenergic receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 (sst5) using Tyr11-[125I]-SRIF as radioligand was determined in COS cell
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR beta
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Binding constant for CAMK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: The binding affinity towards the Alpha-2C adrenergic receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesuleregine from human recombinant 5-HT2C receptor expressed in HEK293 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Binding constant for CAMKK1 kinase domain
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: The binding affinity towards the Beta-1 adrenergic receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin)
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Binding constant for CAMKK2 kinase domain
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: The binding affinity towards the Beta-2 adrenergic receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR gamma
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor (unknown origin)
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Cyclin-dependent kinase 11B (SINGLE PROTEIN), Homo sapiens
UniProt: P21127
Assay: Binding constant for CDC2L1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding constant for CDC2L2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Binding constant for CDK11 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of S1PL (unknown origin)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding constant for CDK8 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding constant for MKNK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Ceramide synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G23
Assay: Inhibition of CerS2 in HPAC cells using DHSph as substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Binding constant for MLCK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68