lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-HXUWFJFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)C1C(C3C2C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: DZDXLXMWVSKJDH-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at CBR2 V1133.32M mutant (unknown origin) stably expressed in HEK293T assessed as decrease in forskolin induced cAMP level preincubated for 15 mins followed by forskolin addition incubated for 15 mins by HTRF assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)ccc1O
InChIKey: PMKNILHJZILHLN-AGBQBWRISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WYXSYVWAUAUWLD-SHUUEZRQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.19, ALogP -3.46, HBA 8, HBD 4, PSA 137.67, QED 0.42
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: OWPMENVYXDJDOW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.39, ALogP 3.8, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1
InChIKey: QMZAMLTVEASZQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 367.41, ALogP 1.11, HBA 8, HBD 1, PSA 92.32, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: YBZHQFAVAQZLFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 269.26, ALogP 1.88, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccco3)n2)CC1
InChIKey: NPNLXWRCDBORLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from rat recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.47, ALogP 2.05, HBA 8, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccco3)n2)n1
InChIKey: BWVAXODRSJSHDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from rat recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.47, ALogP 1.73, HBA 8, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): CCCN1CCO[C@H](c2cccc(O)c2)C1
InChIKey: WYEGTIGJSHGEID-ZDUSSCGKSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCCN4CCCC4)cc3)nc12
InChIKey: OLGSVSPNJXGSAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 474.01, ALogP 6.13, HBA 6, HBD 2, PSA 74.17, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: DNLQIFRJOZJGCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.95, ALogP 4.15, HBA 7, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: ZBRROTSBDAODQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12
InChIKey: NXTAONONNMIHOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 553.09, ALogP 4.82, HBA 8, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIKey: RCZHVXSTTOXWRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.07, ALogP 5.36, HBA 8, HBD 2, PSA 108.31, QED 0.31
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIKey: VAWLAPYBUJTXRS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 510.02, ALogP 4.63, HBA 8, HBD 3, PSA 117.1, QED 0.36
Compound (SMILES): Cc1cc(-c2c(Cl)ccc(O)c2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: ZWEHYQSGMOUIRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.51, ALogP 5.13, HBA 8, HBD 3, PSA 120.34, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIKey: AKKGFQRBBVGLEB-KRXBUXKQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cell membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.89, ALogP 6.78, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C(C)(C)C(=O)N2
InChIKey: ZULQWWYGPITKAW-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta-3 adrenergic receptor
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 518.61, ALogP 3.55, HBA 7, HBD 4, PSA 135.8, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: QEEBRPGZBVVINN-BMPKRDENSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of recombinant human CYP3A4 using midazolam as substrate preincubated for 30 mins in presence of NADPH generating system followed by substrate addition incubated for 30 mins by LC-MS/MS analysi
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.53, ALogP 4.24, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: YLGVHOFWOIUHJN-SECBINFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2ncnc2C1)Cc1cc(F)c(F)cc1F
InChIKey: NOXJZYWOJIBPOP-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C3CC3)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: LAJLTISZRIAEIN-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.39, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(-c3ccccc3)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: VCTJXCYUKWWVIH-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 415.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.04, QED 0.65
Compound (SMILES): C[C@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDEXEPZGMKFCTG-WCBMZHEXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 421.35, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDEXEPZGMKFCTG-PSASIEDQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.35, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2cscn2)cc1)c1cccnc1
InChIKey: ZYUCOCQMSLRKPR-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat adrenergic beta-3 receptor assessed as cAMP production
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.44, ALogP 2.91, HBA 6, HBD 2, PSA 67.27, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: MPBSKGHZYFSSQJ-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat adrenergic beta-3 receptor assessed as cAMP production
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.46, ALogP 3.22, HBA 6, HBD 2, PSA 67.27, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: ILWOOGUHZKNTQQ-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(C(F)(F)F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: FLWOQXKQFAFQHU-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1CC1CC1)Cc1cc(F)c(F)cc1F
InChIKey: UBCLRDQHUNDJBO-MLGOLLRUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 461.41, ALogP 3.36, HBA 5, HBD 1, PSA 77.04, QED 0.53
Compound (SMILES): NC(CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: PWBSQBGRKYZZLO-BROWOHMESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 477.41, ALogP 2.33, HBA 6, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: PWBSQBGRKYZZLO-JGCDQOMISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 477.41, ALogP 2.33, HBA 6, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1ccnc1)Cc1cc(F)c(F)cc1F
InChIKey: CKIFCELIDODOGV-ZGTOLYCTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 487.41, ALogP 2.45, HBA 7, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cccn1)Cc1cc(F)c(F)cc1F
InChIKey: ASFYIXILCUZSMU-ZGTOLYCTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 487.41, ALogP 2.45, HBA 7, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIKey: ALGBOHOONNECEK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 488.4, ALogP 1.85, HBA 8, HBD 1, PSA 107.75, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIKey: ALGBOHOONNECEK-IAQYHMDHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 488.4, ALogP 1.85, HBA 8, HBD 1, PSA 107.75, QED 0.42
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: NTZJQOPOZSYXJB-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94094 nM (pChEMBL 4.026000022888184)
Descriptors: MW 475.53, ALogP 2.96, HBA 8, HBD 4, PSA 129.37, QED 0.24
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: SWWKGTCUEFXKBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.53, ALogP 3.25, HBA 7, HBD 3, PSA 109.14, QED 0.29
Compound (SMILES): Cn1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1
InChIKey: KJNLGZZADDACOL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94191 nM (pChEMBL 4.026000022888184)
Descriptors: MW 383.43, ALogP 1.74, HBA 7, HBD 3, PSA 109.14, QED 0.46
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccccc1C(=O)O
InChIKey: JSIJYXBVPSFTOQ-VULFUBBASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.96, ALogP 4.53, HBA 7, HBD 2, PSA 109.47, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])o1
InChIKey: BIQWNNXDPVEAPZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3635 nM (pChEMBL 5.440000057220459)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])o1
InChIKey: OORUPZVGNHKYDK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.3, ALogP 3.04, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): CN(C)CC1CC1c1cccc2ccccc12
InChIKey: AEWPIBYOYSOWAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 225.34, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: ICWQOMBLDBHQHC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4949 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.34, ALogP 2.19, HBA 6, HBD 1, PSA 91.86, QED 0.68
Compound (SMILES): CN(C)CC1CC1c1ccc2ccccc2c1
InChIKey: HCOYSMZXQIWWOK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.34, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc(-c5ccccc5)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FXAPPSUTMKSLEJ-CHCCDMOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccccc4-c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VHBQYOYZNDRQMW-CHCCDMOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(Br)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GJUSUJLGEJSZEC-CGOBKJRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc(Br)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CFCYDKRYHOSVHZ-CGOBKJRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)[C@@]3(C)CCN(CC5CC5)C(C4)[C@@H]3C)cc2)cc1
InChIKey: XREFQBQBSMEQOG-HUSBTFBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(Cl)cc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HBFGVZXGRNVTQZ-BOIKFFOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.13, ALogP 6.91, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: LOUFHRFNYKWWBM-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 466.67, ALogP 6.14, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(=O)N3CCOCC3)CC2)c1
InChIKey: MUIOMNHOLFGIGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 631.89, ALogP 4.96, HBA 6, HBD 1, PSA 72.12, QED 0.38
Compound (SMILES): CC(=O)N1CCN(CC(O)CN2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1
InChIKey: WDDRUCUWAOFJED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 688.98, ALogP 4.63, HBA 7, HBD 2, PSA 86.36, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(O)CN3CCNCC3)CC2)c1
InChIKey: AGZBTOKWUUPEBM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.95, ALogP 4.37, HBA 7, HBD 3, PSA 78.08, QED 0.3
Compound (SMILES): CCCCCC(O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: PAVYSSGJRYCIIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human prostaglandin EP4 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.47, ALogP 2.71, HBA 4, HBD 2, PSA 81.08, QED 0.59
Compound (SMILES): CC(C)CC(O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: FXEVKFYZRMILMZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human prostaglandin EP4 receptor
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.44, ALogP 2.17, HBA 4, HBD 2, PSA 81.08, QED 0.71
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(Br)c2)cc1
InChIKey: MMKYRZFPISEJKE-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human prostaglandin EP4 receptor
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 461.36, ALogP 3.13, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: KZCXFPCSRNPGPI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 542.64, ALogP 6.99, HBA 3, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=C(CO)CC3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: SRQPDBNJJWQGBP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.65, ALogP 6.9, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CNCC1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: SYCWDKXMBHMKEH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 541.7, ALogP 7.12, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: QCEUQTCZDVNXOT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.97, ALogP 6.12, HBA 3, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): O=C(O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: QCEUQTCZDVNXOT-LJAQVGFWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.97, ALogP 6.12, HBA 3, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: XDDFGNIRQOOEDG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533, ALogP 6.2, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: ZHFPIMSXEZPRLC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: ZHFPIMSXEZPRLC-PMERELPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCOc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: KMQVBYNPAWHQQD-HKBQPEDESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 563.02, ALogP 6.51, HBA 4, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-KDXMTYKHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: Ki = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1cc(Cl)ccc1O
InChIKey: SWFNPENEBHAHEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.43
Compound (SMILES): COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIKey: JRBJSXQPQWSCCF-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.29, ALogP 2.54, HBA 4, HBD 2, PSA 70.5, QED 0.81
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C
InChIKey: GEUJJEYGSRWXPC-JISBIHODSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  7490 nM (pChEMBL 5.125999927520752)
Descriptors: MW 264.32, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: ACDYFMOSSUKHJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(O)cccc2C1
InChIKey: ZGSHIAJEAFZHNC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 423.6, ALogP 3.79, HBA 5, HBD 1, PSA 39.18, QED 0.7
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 736.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIKey: FZSPJBYOKQPKCD-VIFPVBQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: ZPFXAOWNKLFJDN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Xenopus oocyte heterologically expressing alpha-1C subunit
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 5699.9 nM (pChEMBL 5.239999771118164)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 7498.9 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccccc1
InChIKey: FEHWEDNVSQUYNH-XNTDXEJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 225.25, ALogP 1.85, HBA 3, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1
InChIKey: AGJBLWCLQCKRJP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Br)cc1
InChIKey: HVMRJFFCKYXQOK-CXUHLZMHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.15, ALogP 2.61, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: SSGCHTFAHFBUJG-OQLLNIDSSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cccs1
InChIKey: OVTBJOBSMVRHJS-MDWZMJQESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIKey: RUJBDQSFYCKFAA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.46, ALogP 4.44, HBA 6, HBD 0, PSA 61.64, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: XHEXBBPSQHCXFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of RTX-induced 45Ca2+ uptake after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 565.78, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 7578.1 nM (pChEMBL 5.119999885559082)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 21731.5 nM (pChEMBL 4.659999847412109)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of of human TREK1 expressed in tsA201 cells assessed as reduction in channel currents
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WQRHYEAKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): C[C@H](N)Cc1cccc(C(F)(F)F)c1
InChIKey: MLBHFBKZUPLWBD-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor (unknown origin) assessed as stimulation of MAPK cascade by calcium mobilization assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 203.21, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIKey: BOZRFEQDOFSZBV-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.49, ALogP 5.68, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
InChIKey: URFCJEUYXNAHFI-ZDUSSCGKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: TYOYXJNGINZFET-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2ccccc2)oc(=O)c1
InChIKey: DKKJNZYHGRUXBS-BQYQJAHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.25, ALogP 2.82, HBA 3, HBD 0, PSA 39.44, QED 0.81
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-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 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44