lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: PSVCSILLBNBXNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CC(=O)OCC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UNNDDWDUVLBXRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.56, ALogP 3.77, HBA 7, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): c1ccc2sc(Oc3ccc(CN4CCCCC4)cc3)nc2c1
InChIKey: JNKRNJIZLGLIJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.45, ALogP 5.07, HBA 4, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2CC(F)(F)C[C@H]2C#N)nc1
InChIKey: UVFFUNUQBNLABG-SZOQZIPDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.38, ALogP 0.74, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): OC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: CFTXJKKITUELKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.45, ALogP 4.05, HBA 5, HBD 1, PSA 45.59, QED 0.78
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: MPIXODNJTUZDGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.47, ALogP 3.79, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): O=C1CCCN1C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UBVVZACYWWPTID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.54, ALogP 4.68, HBA 5, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): O=C1OCCN1C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: MOWJCGXXGLULBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.51, ALogP 4.51, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UVZMEOGKJYOCNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.5, ALogP 4.19, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: GACNDIIZOZQWCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 439.54, ALogP 3.73, HBA 7, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): O=C(CO)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: IJHSPFFWIXGDBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 397.5, ALogP 3.16, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: BUZBVOKDNAZIIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.46, ALogP 4.39, HBA 5, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)CC1CCCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JIPOFIWAMSCXGA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.6, ALogP 5.1, HBA 5, HBD 2, PSA 82.11, QED 0.41
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)CC1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: FUUFTTHBAIVYFY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RBIXVHPHNGXTCI-QJTYZATASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 bradykinin receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1282.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SLZIZIJTGAYEKK-CIJSCKBQSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of radiolabeled galanin from human galanin 1 receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3210.57
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: ICOOFOPJNLACRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: BOLGHGNEFZUVST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c[nH]c2c1
InChIKey: IVCPUOLRERPDSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)C1
InChIKey: HOCMQHWZEDLVLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.55, ALogP 4.32, HBA 5, HBD 2, PSA 82.11, QED 0.5
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: CDKGGOUDHGSFAF-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O
InChIKey: INTXPLVFGPOGKD-RGVLZGJSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.23, ALogP 4.01, HBA 4, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YHODYDUROZNEBI-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(F)c1
InChIKey: NWHZLDQPCBMVMD-LADRPBIPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: HOVWFESTSSWCQZ-VHWJNRFISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2Cl)nc1)c1c[nH]c2ccccc12
InChIKey: SMRGPXRMTZVWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.79, ALogP 4.66, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1c[nH]c2ccccc12
InChIKey: BVEOZKOLIKNPKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 4, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccccc1O
InChIKey: IMOZBXHHKQONOA-YBFXNURJSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): N#Cc1c(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: DMEMEVKGKFAOHJ-KHCSQCDSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1675 nM (pChEMBL 5.78000020980835)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(Cl)c1
InChIKey: YJMLPSBGVRXCPM-LADRPBIPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1Cl
InChIKey: XQCDOEXVSJZTAR-VHWJNRFISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(C(F)(F)F)c1
InChIKey: WBCJLZYNWBZUOD-LADRPBIPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: PTOAARAWEBMLNO-KVQBGUIXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIKey: UPHYFQLVSIFNMD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.3, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: PKVNQQPGIAQMEH-AACLIANESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.43, ALogP 1.38, HBA 5, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KTNUSPOEGQOANN-AACLIANESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.45, ALogP 1.35, HBA 6, HBD 1, PSA 85.67, QED 0.73
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(N)=O)cc3)C[C@@H]21
InChIKey: UYQNNFAASIIDEZ-KISBBLTOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.42, ALogP 0.27, HBA 5, HBD 2, PSA 102.46, QED 0.77
Compound (SMILES): COc1ccccc1S(=O)(=O)n1c2c(c3ccccc31)CCNCC2
InChIKey: PBVVAYNTOZMIGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.45, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIKey: ZUWUBMKCDVTZBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIKey: HRFCPNCQXXACCZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIKey: VMTIXWPLQVGINM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.34, ALogP 3.46, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIKey: MLIWWOXSMXQECL-ZGUVBZSNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-XLCYBJAPSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): N#Cc1ccccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: RDCOILYSFOFPMK-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1c(Cl)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XKINFADDUXLVQO-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: BAZVSMNPJJMILC-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 295.77, ALogP 2.92, HBA 5, HBD 1, PSA 60.17, QED 0.94
Compound (SMILES): NCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: YJPUATSIKWOSST-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 256.31, ALogP 2.16, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): c1ccc2oc(Oc3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: ZIQGASWXUSSORV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 4.48, HBA 5, HBD 0, PSA 47.73, QED 0.66
Compound (SMILES): O=c1onc2n1-c1cc(Br)ccc1OC2
InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 269.05, ALogP 1.48, HBA 5, HBD 0, PSA 57.26, QED 0.73
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: XCZBGURMWBBFQN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.94, ALogP 5.58, HBA 4, HBD 2, PSA 51.11, QED 0.4
Compound (SMILES): N#Cc1c(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cccc1C(F)(F)F
InChIKey: RTTZWLYGYUQZCZ-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N#Cc1cccc(F)c1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CLPMLRHDUWYGIQ-YUYGLALOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: HZASUXUBHSYMSK-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIQRUXFNSZAJGP-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIKey: UQTZMGFTRHFAAM-ZETCQYMHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 307.09, ALogP 0.95, HBA 3, HBD 3, PSA 83.55, QED 0.73
Compound (SMILES): N#Cc1cc(F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: QSMGSHRTJIIOPE-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cc(F)cc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: OOUJXBPKJBAPMD-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1cc(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: YFKTXNNRNCXKQC-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIKey: NXGCDTBNUXWSGM-XOBFJNJYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 330.37, ALogP -0.04, HBA 6, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]21
InChIKey: CCAHGNFSCCVYCY-QHUBEEEXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.36, ALogP 0.98, HBA 6, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccs3)C[C@@H]21
InChIKey: JGKLCLPAWVWMML-ZXPJVPCYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 335.41, ALogP 0.63, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]21
InChIKey: KFFWURJBCLXNDL-AUQLDDPISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.43, ALogP 1.12, HBA 6, HBD 1, PSA 85.15, QED 0.86
Compound (SMILES): N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIKey: HOKKPVIRMVDYPB-UVTDQMKNSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Binding affinity to salt water mollusc Aplysia californica AChBP Y55W mutant assessed as [3H]acetamiprid binding by radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 252.73, ALogP 2.12, HBA 4, HBD 0, PSA 52.28, QED 0.6
Compound (SMILES): CN(C)Cc1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: UNSWDCIYZPOJLJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.2, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: YZFBWQVFTDRJGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 311.3, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: YZSUSCODCJEDGG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 257.33, ALogP 3.55, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCOc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: DUKLUAWTTPYZNJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.36, ALogP 3.94, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Br)cc1
InChIKey: OLYZEORLRJZNQC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.2, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): N#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1
InChIKey: HXZUIAMQFNWBQA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.47, ALogP 4.55, HBA 6, HBD 1, PSA 101.03, QED 0.62
Compound (SMILES): N#Cc1ncc2cc(COc3cccc(CCC(=O)O)c3)n(CCC3CCCCC3)c2n1
InChIKey: UHQGMIAMZZAVQJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.52, ALogP 4.87, HBA 6, HBD 1, PSA 101.03, QED 0.52
Compound (SMILES): N#Cc1ncc2cc(COc3cccc(C(N)=O)c3)n(CCC3CCCCC3)c2n1
InChIKey: ZTDDKDQCLBTSDB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 3.95, HBA 6, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): N#Cc1ncc2cc(COc3ccc(C(N)=O)cc3)n(CCC3CCCCC3)c2n1
InChIKey: NBJUMGLMSOHJOR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 3.95, HBA 6, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O
InChIKey: HMSFZCZUJKRFNW-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 308.33, ALogP 0.59, HBA 4, HBD 4, PSA 129.72, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: SMSXKPZTNBOCFF-MJGOQNOKSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of [3H]D-Asp uptake at human EAAT2 in HEK293 cells
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 398.46, ALogP 2.22, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc3c(O)ccc(O)c3c(=O)c2c1O
InChIKey: TWEXJIOSYZXWGT-NTUHNPAUSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 44.68 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.44, ALogP 5, HBA 6, HBD 4, PSA 111.13, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: GEIVDSPUYNJTLV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 4.81, HBA 6, HBD 1, PSA 92.83, QED 0.6
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: GXEBQLXMNHUVPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.51, ALogP 5.74, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: TUVQCBOXOZAGTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(C2CC2)cc1
InChIKey: XDILVFHJKVYNDZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.37, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(CC2CC2)cc1
InChIKey: HACMDNQQWHUHKC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 281.4, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CSc1ccc(Oc2ccc(F)cc2CN(C)C)cc1
InChIKey: FDNFLRXXOIWCQA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.39, ALogP 4.4, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CSc1ccc(Oc2ccc(Cl)cc2CN(C)C)cc1
InChIKey: YBOXDTVMHIUYEG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 307.85, ALogP 4.92, HBA 3, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CSc1ccc(Oc2ccc(Br)cc2CN(C)C)cc1
InChIKey: WPGUQXCZGQYNLZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.3, ALogP 5.02, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: GYURBKTVOWBCTD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.22, ALogP 3.4, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): CN(C)Cc1cc(C(N)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: XKDQGWQMRLNJCO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.25, ALogP 3.74, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: VFOAAIIORKZVIH-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: LYPPZYXXXNFNMF-RIYZIHGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 289.25, ALogP 1.96, HBA 6, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: XJSLJCYHZHBCHU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 431.54, ALogP 5.2, HBA 6, HBD 1, PSA 92.83, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: SZVFURKQYHRIBV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 4.52, HBA 7, HBD 0, PSA 87.28, QED 0.49
Compound (SMILES): CC(=O)N1CCC(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: HPPVOXSDPRVDMT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.63, ALogP 5.58, HBA 6, HBD 0, PSA 84.04, QED 0.44
Compound (SMILES): CC(=O)N1CC=C(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: ZPLGPMKFENTWRH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.62, ALogP 5.49, HBA 6, HBD 0, PSA 84.04, QED 0.44
Compound (SMILES): COC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IPTIKQIFOOZKAT-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 233.22, ALogP -0.56, HBA 5, HBD 3, PSA 126.92, QED 0.5
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: YSWVADAJIFHTLV-UHNVWZDZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 receptor expressed in HEK293 cells by [35S]GTP-gamma binding assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 219.19, ALogP -0.65, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): NC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BFKOJIBMYJQCOV-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 218.21, ALogP -1.25, HBA 4, HBD 4, PSA 143.71, QED 0.42
Compound (SMILES): CNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NIJAFEMYFNBSBE-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 232.24, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZSSSYSCTVWUGPI-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 246.26, ALogP -0.59, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CNCc1cc(S(N)(=O)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: FFJCCOLDJHZNND-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.28, ALogP 2.95, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: UEHLVCUNIAJBCM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 373.31, ALogP 3.29, HBA 3, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: JMOZPPPEEGAIOO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 3.57, HBA 4, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1cccc(C(F)(F)F)c1
InChIKey: ZMMDUENTAOWDLQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.45, ALogP 3.57, HBA 4, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1[S+]([O-])c1ccc(C(F)(F)F)cc1
InChIKey: BPTUECTWLFZRON-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.45, ALogP 2.58, HBA 4, HBD 1, PSA 86.46, QED 0.77
Compound (SMILES): CN(C)Cc1cc(NS(C)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: DKXQXLBXXKLLSH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.48, ALogP 4.29, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WKRHMPKJMUUEFO-OQLLNIDSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 302.29, ALogP 2.02, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): O=c1oc2cc(O)ccc2s1
InChIKey: SLYPOVJCSQHITR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 168.17, ALogP 1.56, HBA 4, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): Cc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: MFFQPYYPGSJIDM-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494, ALogP 3.99, HBA 6, HBD 5, PSA 117.27, QED 0.28
Compound (SMILES): C/C(=C\C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-JIUSADRUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CCNC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: SKMJMOHWBJTKLC-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 557.61, ALogP 3.6, HBA 5, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: FPUKGJMTLUQGFZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.49, ALogP 5.16, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: CJGNMVAAMQAWEF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at adrenergic alpha2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.45, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CNCc1cc(NS(C)(=O)=O)ccc1Sc1ccc(SC)cc1
InChIKey: VUQUGOYPDVYZTL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.55, ALogP 3.65, HBA 5, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CSc1ccc(Sc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1
InChIKey: WNTGIUMXZUDPIG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.58, ALogP 3.99, HBA 5, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CSc1ccc(Sc2ccc(N(C)S(C)(=O)=O)cc2CN(C)C)cc1
InChIKey: CCLDYFDEDOTWJF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.6, ALogP 4.02, HBA 5, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: BKZBLBKUEHCXOL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.38, ALogP 3.09, HBA 5, HBD 1, PSA 81.86, QED 0.82
Compound (SMILES): CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: FCXKPNHKJPFYSO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.41, ALogP 3.93, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: AZFITEALNSCCOH-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.02, ALogP 4.64, HBA 6, HBD 4, PSA 106.27, QED 0.29
Compound (SMILES): COCCOC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: OCNLJCSEDBMGNF-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 552.08, ALogP 4.66, HBA 7, HBD 4, PSA 115.5, QED 0.21
Compound (SMILES): Cc1cc(N2CCC(OCCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OMEGCBMNQDIBMF-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 538.05, ALogP 4, HBA 7, HBD 5, PSA 126.5, QED 0.22
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1
InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
Target: Kinesin-like protein KIF23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02241
Assay: Inhibition of cloned human MKLP1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.51, ALogP 3.65, HBA 3, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): CN(C)Cc1cc(C(N)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: MOEZDBSMUWWXGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.33, ALogP 3.54, HBA 4, HBD 1, PSA 64.79, QED 0.86