lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ncnc2nc[nH]c12
InChIKey: BVIAOQMSVZHOJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 163.18, ALogP 0.42, HBA 4, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
InChIKey: XCXPBKCUKHGLIE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.42, ALogP 2.83, HBA 8, HBD 1, PSA 103.39, QED 0.51
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
InChIKey: OQUMIZKQRHEKML-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.41, ALogP 2.58, HBA 8, HBD 1, PSA 103.39, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc2n(CC)c1=O
InChIKey: NEWRGCNLXGPNIV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)Cc1ccccc1
InChIKey: YKFRXVGLZNKBAS-GSDHBNRESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.57, ALogP 4.13, HBA 3, HBD 3, PSA 44.29, QED 0.53
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)Cc1ccccc1
InChIKey: YKFRXVGLZNKBAS-NXCFDTQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.57, ALogP 4.13, HBA 3, HBD 3, PSA 44.29, QED 0.53
Compound (SMILES): Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1
InChIKey: VPVLEBIVXZSOMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK-3 beta in mouse D3 cells assessed as induction of neuron specific marker beta3-tubulin by immunofluorescence method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.34, ALogP 3.71, HBA 5, HBD 3, PSA 97.05, QED 0.5
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1
InChIKey: QHZPAZKNNHHWFB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein after 30 mins
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 513.02, ALogP 3.15, HBA 7, HBD 1, PSA 95.22, QED 0.43
Compound (SMILES): CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
InChIKey: LCFVJGUPQDGYKZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.42, ALogP 3.57, HBA 4, HBD 0, PSA 43.52, QED 0.69
Compound (SMILES): CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IBQMHBGFMLHHLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.54, ALogP 4.55, HBA 6, HBD 0, PSA 57.23, QED 0.32
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: PUAVTDKYTXNVBU-OIDHKYIRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 757.84, ALogP 8.28, HBA 11, HBD 0, PSA 122.07, QED 0.07
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C)nc4)c3)nc2n(CC)c1=O
InChIKey: MPYADSNISZPEDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.42, ALogP 1.87, HBA 8, HBD 1, PSA 103.39, QED 0.57
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-WCIBSUBMSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Binding affinity to Clk4 assessed as dissociation constant
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc(CN2CCN3C[C@@H]2CC[C@H]3C(c2ccccc2)c2ccccc2)cc1
InChIKey: REYDHEVFSZYDKB-BDYUSTAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit [3H]DA (dopamine) uptake into rat striatal synaptosomes
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 412.58, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): CCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: NCJYBWWRBAAWQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 859.04, ALogP 7.72, HBA 9, HBD 2, PSA 163.66, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: GHFQWLNXJMUCGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.61, ALogP 6.08, HBA 4, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: BZNMNTXHUCVGAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.51, ALogP 5.43, HBA 4, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: FTSCEGKYKXESFF-LXTVHRRPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(C2CCCCC2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: AUZMMBWDROORIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 861.09, ALogP 7.94, HBA 10, HBD 2, PSA 169.88, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(C2CC2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: XCIAYMWFRDRSHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 819.01, ALogP 6.77, HBA 10, HBD 2, PSA 169.88, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)O)c(C(=O)O)c1
InChIKey: YEEMIESRUUNBBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 903.09, ALogP 9.23, HBA 8, HBD 4, PSA 191.88, QED 0.03
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCCCC(=O)O
InChIKey: NCNDUZOPVGJMHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.51, ALogP 4.42, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccccc2-c2ccccc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: NSXAKOFJIUXNBS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 931.14, ALogP 9.4, HBA 10, HBD 2, PSA 169.88, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O
InChIKey: DUODGSPKMMYJMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.57, ALogP 5.57, HBA 4, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChIKey: IDINUJSAMVOPCM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.53, ALogP -1.31, HBA 6, HBD 8, PSA 178.38, QED 0.07
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCc1ccccn1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SQVWGDQFYZVJKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 952.12, ALogP 8.46, HBA 11, HBD 2, PSA 182.77, QED 0.03
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: LNDCWNDLTGXNLM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.95, ALogP 5.07, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIKey: FTFRZXFNZVCRSK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.85, ALogP 3.46, HBA 7, HBD 2, PSA 78.86, QED 0.71
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(Cc1ccccn1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: PQCNDCOGLVYQBB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 938.09, ALogP 8.42, HBA 11, HBD 2, PSA 182.77, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C3CCCCC3)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: PAIUIWKTTZGIDG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.65, ALogP 6.46, HBA 4, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JTWOMNBEOCYFNV-NFFDBFGFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.5, ALogP 0.09, HBA 6, HBD 4, PSA 148.15, QED 0.45
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)(C)C)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: MUGRIRJNICRSPF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 492.62, ALogP 5.71, HBA 4, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(C2CC2)NC(=O)N1CCCCCC(=O)O
InChIKey: SYYAHOXSWPBMBB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.48, ALogP 3.45, HBA 4, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: OXKNPDBMCGNOGH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 900.04, ALogP 7.64, HBA 12, HBD 2, PSA 213.02, QED 0.03
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCc1ccccc1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: ZDCBYIOZGOJMPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 951.13, ALogP 9.07, HBA 10, HBD 2, PSA 169.88, QED 0.03
Compound (SMILES): CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIKey: JFVZFKDSXNQEJW-CQSZACIVSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: PHENOSENSE assay: The PhenoSense report form includes drug resistance information for all of the approved nucleoside reverse transcriptase inhibitors (NRTIs), nonnucleoside reverse transcriptase inhibitors (NNRTIs), and protease inhibitors (PIs).
Measurement: IC50 > 6494 nM (pChEMBL 5.186999797821045)
Descriptors: MW 519.45, ALogP 3.04, HBA 15, HBD 1, PSA 185.44, QED 0.23
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: ZJUUWZCLOFXLEA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 889.49, ALogP 8.39, HBA 10, HBD 2, PSA 169.88, QED 0.05
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(C2CCCCC2)NC(=O)N1CCCCCC(=O)O
InChIKey: AOHHBKYILDOQJD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.56, ALogP 4.62, HBA 4, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCOC)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SXKRSWLTCSZGJP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 905.06, ALogP 7.47, HBA 11, HBD 2, PSA 179.11, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2-c2ccccc2)NC(=O)N1CCCCCC(=O)O
InChIKey: PPRZLDGUFXDLBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.61, ALogP 6.08, HBA 4, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChIKey: PJSFRIWCGOHTNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)s1
InChIKey: MPDJPMXCUKNYCN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 402.5, ALogP 3.18, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)no1
InChIKey: RBQWPZZOSRJEKA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.42, ALogP 3.06, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCC1=CCCCC1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: URLNNUAPNUONFJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 955.16, ALogP 9.71, HBA 10, HBD 2, PSA 169.88, QED 0.03
Compound (SMILES): CCCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: KAKHSUSGOXHWSK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.43, ALogP 3.02, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2
InChIKey: UBLFSMURWWWWMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 346.35, ALogP 3.69, HBA 4, HBD 2, PSA 111.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: NPAUELDNSYIBKW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.42, ALogP 3.34, HBA 5, HBD 2, PSA 101.3, QED 0.72
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)cc1
InChIKey: MEVKTCLYZDLDLJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 873.1, ALogP 9.62, HBA 8, HBD 2, PSA 143.58, QED 0.05
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
InChIKey: YMGXUJCEBOCIIT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.47, ALogP 3.15, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): c1ccc(-c2n[nH]c3c2oc2ccccc23)cc1
InChIKey: DZQLVVLATXPWBK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 234.26, ALogP 3.98, HBA 2, HBD 1, PSA 41.82, QED 0.54
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12
InChIKey: AWDORCFLUJZUQS-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO
InChIKey: JHBXNPBKSPYOFT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.33, ALogP 1.64, HBA 6, HBD 3, PSA 95.83, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: GDSJFNUFUQXAIP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.58, ALogP 4.42, HBA 6, HBD 1, PSA 74.25, QED 0.64
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: SFTBITFMIRXEJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 900.04, ALogP 7.64, HBA 12, HBD 2, PSA 213.02, QED 0.03
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccn1
InChIKey: KSIJQEIPQOSVMO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 786.03, ALogP 9.46, HBA 6, HBD 2, PSA 120.94, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(O)c(C(=O)OC)c1
InChIKey: SMJCEWSYWIMLBN-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 859.08, ALogP 9.56, HBA 8, HBD 3, PSA 154.58, QED 0.05
Compound (SMILES): Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
InChIKey: XVECMUKVOMUNLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Binding affinity to ERK1
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 327.35, ALogP 2.92, HBA 6, HBD 2, PSA 97.78, QED 0.52
Compound (SMILES): Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.26, ALogP -0.9, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2[nH]cnc12
InChIKey: IOWPKEYIXBBDOQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.22, ALogP 2.41, HBA 4, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)C3CCC(C)CC3)ccc2n1
InChIKey: PHNMAUWYEMWSDZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.51, ALogP 5.15, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: IXUVWSFVMMRSSZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 911.15, ALogP 9.03, HBA 10, HBD 2, PSA 169.88, QED 0.05
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1cccc(C(=O)OC)c1
InChIKey: JWDNNUHQSYZIOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 843.08, ALogP 9.85, HBA 7, HBD 2, PSA 134.35, QED 0.06
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
InChIKey: PWUOOJVYZQILBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Binding affinity to human CDK4/cyclinD1 using GST-pRB152 as substrate by chemiluminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1
InChIKey: DPDZHVCKYBCJHW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: P40231
Assay: Inhibition of Schizosaccharomyces pombe CK1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.42, ALogP 3.68, HBA 5, HBD 2, PSA 103.12, QED 0.55
Compound (SMILES): O=P(O)(O)C(O)(COc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: NWIARQRYIRVYCM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Binding affinity to human GGPPS
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.32, ALogP 3.4, HBA 4, HBD 5, PSA 144.52, QED 0.34
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: RPWUBFVSFLXRCB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.52, ALogP 5.3, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CC3)cc12
InChIKey: PGJIKOYRDPOIMG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.39, ALogP 2.73, HBA 4, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: LPXVCPVAKUZWGD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.55, ALogP 5.54, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O
InChIKey: MZVWVRVNMXTDAK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Binding affinity to human GGPPS
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 563.46, ALogP 3.85, HBA 5, HBD 6, PSA 181.46, QED 0.17
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: COHPEUUUDGXEPG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCCC1CCC(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1
InChIKey: OUDZANWEQJRFFQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 395.55, ALogP 4.92, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(O)cc1
InChIKey: QDOQNPYWVXDESV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 801.04, ALogP 9.77, HBA 6, HBD 3, PSA 128.28, QED 0.05
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12
InChIKey: BXVNPOBNVRBOOV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.47, ALogP 3.9, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
InChIKey: OKBVVJOGVLARMR-QSWIMTSFSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
InChIKey: XSHQBIXMLULFEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at S916 residue in human LNCaP cells
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2ccc(-c3ccccc3)cc2)c1)P(=O)(O)O
InChIKey: MPBUFKZCEBTBSK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Binding affinity to human GGPPS
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.32, ALogP 3.56, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccc1
InChIKey: IUCGAGJEXMKXPX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 785.04, ALogP 10.06, HBA 5, HBD 2, PSA 108.05, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(I)cc1)N(CCN1CCOCC1)C(=O)CCCNC(=O)c1ccccc1
InChIKey: RSFNVNGLCOECEN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 634.56, ALogP 3.62, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O
InChIKey: BYVXAUZOTGITQZ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Binding affinity to human GGPPS
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.3, ALogP 3.8, HBA 4, HBD 5, PSA 148.43, QED 0.29
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: RQTQCYHOOHOASI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.51, ALogP 4.32, HBA 6, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChIKey: WEEFNMFMNMASJY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc21
InChIKey: TVYGQOAGWHNVNS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 472.55, ALogP 3.07, HBA 6, HBD 1, PSA 89.33, QED 0.47
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O
InChIKey: XICBEZUAIRPALD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth muscle
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.49, ALogP 2.2, HBA 6, HBD 1, PSA 89.33, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-KMHUVPDISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CN(O)C(=O)CCCP(=O)(O)O
InChIKey: OXDGJHZVDJQJCC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR assessed as inhibition constant pre-incubated for 2 mins in presence of NADPH by spectrophotometric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: NYTOUQBROMCLBJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 196.03, ALogP -1.3, HBA 8, HBD 0, PSA 172.56, QED 0.3
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)(c5ccccc5)CC4)cc3)cc21
InChIKey: NHADJLJUOVTRKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth muscle
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 576.7, ALogP 5.09, HBA 6, HBD 1, PSA 89.33, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIKey: ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 3a NS4B
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc21
InChIKey: PJWUUDRQACIYIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 569.58, ALogP 3.85, HBA 7, HBD 1, PSA 92.57, QED 0.37
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): N=C(NO)NCCC[C@H](N)C(=O)O
InChIKey: FQWRAVYMZULPNK-BYPYZUCNSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 190.2, ALogP -1.32, HBA 4, HBD 6, PSA 131.46, QED 0.14