lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: WFUXVTIXEWVFED-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity to glucagon receptor in rat liver membrane by membrane filter assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 565.62, ALogP 6.86, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: YZUIGWQMHIUXNA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity to glucagon receptor in rat liver membrane by membrane filter assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 581.62, ALogP 6.74, HBA 6, HBD 2, PSA 91.76, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: HHLCSKJKCZOHTH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity to glucagon receptor in rat liver membrane by membrane filter assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580.54, ALogP 7.54, HBA 5, HBD 2, PSA 82.53, QED 0.21
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4OC)cc23)c(OC)c1
InChIKey: OSVZIASUYIZLLS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c(OC)c1
InChIKey: RPJOKHULJJNVQW-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.55, ALogP 4.3, HBA 7, HBD 2, PSA 102.44, QED 0.4
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c1
InChIKey: UHPNAZQXPRYSMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 4.92, HBA 4, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: FMJRZOAMRUEUOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 2.34, HBA 4, HBD 3, PSA 74.75, QED 0.6
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
InChIKey: DVJGXMUWYFGXAS-UHFFFAOYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human liver cathepsin H after 30 mins by fluorometric end-point assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 392.2, ALogP 4.69, HBA 5, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
InChIKey: XXOWAPKTUPTIDL-UHFFFAOYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human liver cathepsin H after 30 mins by fluorometric end-point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.86, ALogP 5.33, HBA 5, HBD 2, PSA 105.1, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)O
InChIKey: VESLFCBOKMWCRG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.23, ALogP 0.76, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RUQXKKVIBSBOED-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.46, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c(OC)c1
InChIKey: IALFGRACFUYULM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 4.63, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: UZMXTQWMTLSROV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: AYQPDDHPUFPFIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.52, ALogP 4.29, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c1
InChIKey: XPZSKNGHSYTUML-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.51, ALogP 5.28, HBA 4, HBD 1, PSA 41.05, QED 0.49
Compound (SMILES): CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ABACVOXFUHDKNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.9, ALogP 4.35, HBA 4, HBD 1, PSA 82.16, QED 0.64
Compound (SMILES): CC(=O)c1c(Nc2ccc(C)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O
InChIKey: AWOGCPXUTJBQEG-UHFFFAOYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human liver cathepsin H after 30 mins by fluorometric end-point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.23, ALogP 5, HBA 5, HBD 2, PSA 105.1, QED 0.36
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O
InChIKey: RPOGXQPJVKMLKU-UHFFFAOYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human liver cathepsin H after 30 mins by fluorometric end-point assay
Measurement: IC50 = 32570 nM (pChEMBL 4.489999771118164)
Descriptors: MW 426.64, ALogP 5.34, HBA 5, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=c1c(-c2ccccc2)coc2cc(O)ccc12
InChIKey: WMKOZARWBMFKAS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-NSIKDUERSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: APJDQUGPCJRQRJ-LBPRGKRZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.38, ALogP 3.5, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: DWTTZBARDOXEAM-GXTWGEPZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.4, ALogP 3.29, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: QELDJEKNFOQJOY-ZDUSSCGKSA-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 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: VZTUIEROBZXUFA-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor after 1 hr
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: UCHYSPNEUSDFQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 406.48, ALogP 5.59, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.Cl
InChIKey: JROGBPMEKVAPEH-GXGBFOEMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C
InChIKey: QSSNLQPWTLQYTB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 1.9, HBA 4, HBD 2, PSA 86.84, QED 0.64
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-]
InChIKey: GIZKAXHWLRYMLE-UHFFFAOYSA-M
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 9528.3 nM (pChEMBL 5.019999980926514)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CTJLVLGGZRLZTF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71550 nM (pChEMBL 4.144999980926514)
Descriptors: MW 308.38, ALogP 2.69, HBA 2, HBD 1, PSA 63.4, QED 0.95
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CTJLVLGGZRLZTF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71550 nM (pChEMBL 4.144999980926514)
Descriptors: MW 308.38, ALogP 2.69, HBA 2, HBD 1, PSA 63.4, QED 0.95
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
InChIKey: LADNPCFYVROVIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 0.83, HBA 7, HBD 2, PSA 100.09, QED 0.84
Compound (SMILES): CC(C)(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
InChIKey: HLZVKJIKNRQXFG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 1.23, HBA 7, HBD 2, PSA 100.09, QED 0.86
Compound (SMILES): Cc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: LZZSVMHMGFYOIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.34, ALogP 4.67, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: LMFPOQCLAWEMKA-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated anticoagulant protein C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.9, ALogP 4.27, HBA 5, HBD 3, PSA 107.41, QED 0.37
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCNCC2)c1N
InChIKey: PCCGUZVUPBIHJH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.36, ALogP 0.41, HBA 7, HBD 3, PSA 102.89, QED 0.73
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QWEWGXUTRTXFRF-KBPBESRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: FOORCIAZMIWALX-JJIBRWJFSA-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 373.5, ALogP 3.64, HBA 5, HBD 0, PSA 36.66, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIKey: BPQMGSKTAYIVFO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Inhibition of human SHH pathway in mouse S12 cells assessed as GLI-mediated transcriptional activity after 48 hrs by luciferase reporter gene assay in presence of 0.5 mg/mL human alpha-1-acid glycoprotein
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 421.31, ALogP 4.71, HBA 4, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-CYBMUJFWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: XCRBIEGWIQBOCM-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
InChIKey: KVQOGDQTWWCZFX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.61, ALogP 4.62, HBA 5, HBD 0, PSA 25.85, QED 0.55
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: KOVJJWYJLGKJAI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity to glucagon receptor in mouse liver membrane by membrane filter assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 560, ALogP 7.03, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: XEECUIDWJQYSIO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity to glucagon receptor in mouse liver membrane by membrane filter assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 576, ALogP 6.9, HBA 6, HBD 2, PSA 91.76, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: CTJDFSIKSQVUTF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity to glucagon receptor in mouse liver membrane by membrane filter assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 560, ALogP 7.03, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: VDRBYJICTVBZID-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity to glucagon receptor in mouse liver membrane by membrane filter assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 609.55, ALogP 7.27, HBA 6, HBD 2, PSA 91.76, QED 0.18
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: ZSKAWWGVJNHUOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(N(C)C)cc4)cc23)c(OC)c1
InChIKey: OSFGDKNWVPYGBC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1
InChIKey: BGCGOPOCCSBTAD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: BKHXRNGRGPVNKF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c(OC)c1
InChIKey: PWSZCNDCXRAIBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.54, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): O=C(c1ccco1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: YAVOJTLDRYOQNZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.27, ALogP 3.77, HBA 4, HBD 0, PSA 60.42, QED 0.32
Compound (SMILES): CC(=O)c1c(Nc2ccc(Br)cc2)[nH]c2c(Br)ccc(Br)c2c1=O
InChIKey: KMZAXCJSAFYPSE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 30 mins by fluorometric end-point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515, ALogP 5.76, HBA 3, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O
InChIKey: URUPDOIKTMCJNA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 30 mins by fluorometric end-point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.1, ALogP 5.54, HBA 3, HBD 2, PSA 61.96, QED 0.54
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc(Cl)c2c1=O
InChIKey: OOFXKIONTFSFIF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 30 mins by fluorometric end-point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.09, ALogP 6.09, HBA 3, HBD 2, PSA 61.96, QED 0.51
Compound (SMILES): CC(C)C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: SVQUSXPSFACFNF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.83, ALogP 4.51, HBA 2, HBD 1, PSA 53.17, QED 0.73
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: JNXHXQYASIHEQE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1
InChIKey: AYJKXHHUESVOBM-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 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 240.22, ALogP 3.4, HBA 4, HBD 0, PSA 69.17, QED 0.51
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: RDBLNMQDEWOUIB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 209.25, ALogP 3.8, HBA 2, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: OHGBRZXQKVPTQC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: XTVPYWZYYDVFFJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 17539 nM (pChEMBL 4.760000228881836)
Descriptors: MW 287.31, ALogP 1.93, HBA 4, HBD 1, PSA 82.53, QED 0.69
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3
InChIKey: AKNVPVLDNRMSGG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc12
InChIKey: FPSSHDGVWLFGKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.62, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CPBWXEOHSJYUEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: OFPFHQYNZUOFRF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.51, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RAHHIAKSSQZMMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: TXXJGAWMXLGJRQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CC(=O)c1c(Nc2ccc(Br)cc2Br)[nH]c2c(Cl)ccc(C)c2c1=O
InChIKey: YIRUASIRQWZPIZ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 30 mins by fluorometric end-point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.58, ALogP 5.96, HBA 3, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: BOOVWZSHSWNDCQ-LPCSYZHESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 552.7, ALogP 3.6, HBA 8, HBD 4, PSA 143.64, QED 0.26
Compound (SMILES): CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: YPNTWZPSZSYNCY-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 300.35, ALogP 3.42, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: BIODYAWGGUDHNK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.35, ALogP 3, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC
InChIKey: FLJAMCIHLYTQCT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.35, ALogP 2.96, HBA 7, HBD 0, PSA 70.15, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: WHPLFFUAOTXPOV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  2069.1 nM (pChEMBL 5.684000015258789)
Descriptors: MW 285.33, ALogP 2.95, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1
InChIKey: QOLOIIDNXILJRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 3.26, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
InChIKey: UJHCYBGLPMMJDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.38, ALogP 2.97, HBA 8, HBD 0, PSA 79.38, QED 0.66
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: ZEZGJKSEBRELAS-PEDHHIEDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 383.45, ALogP -0.11, HBA 5, HBD 3, PSA 128.34, QED 0.48
Compound (SMILES): CCC(C(=O)Nc1ccncc1)c1ccccc1
InChIKey: MODBYAQUXXEFRM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.31, ALogP 3.21, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: UNXUBXXLEVFSIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: PGDFFQTZZYUSBF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  2086.32 nM (pChEMBL 5.681000232696533)
Descriptors: MW 268.28, ALogP 2.12, HBA 6, HBD 1, PSA 86.94, QED 0.77
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: VLVDOLXNKMIANU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: IGCDDPNPYAFVCA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  643.48 nM (pChEMBL 6.190999984741211)
Descriptors: MW 254.25, ALogP 1.81, HBA 6, HBD 1, PSA 86.94, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: PMYRDJAEGIUHCC-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 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC
InChIKey: IBVNBVQKMBGFOA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.3, ALogP 1.83, HBA 8, HBD 1, PSA 105.4, QED 0.78
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: GAAHSFKFIMENOG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HCT116 cells assessed as complete failure of centrosome seperation by immunofluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 602.07, ALogP 5.24, HBA 7, HBD 3, PSA 119.56, QED 0.25
Compound (SMILES): CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: AKSIZPIFQAYJGF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HCT116 cells assessed as complete failure of centrosome seperation by immunofluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 588.09, ALogP 5.72, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: CLOQRRBPZHLSQE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as complete loss of phospho-histamine H3 staining by immunofluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.87, ALogP 5.71, HBA 6, HBD 4, PSA 99.17, QED 0.28
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c1
InChIKey: UMBIWSCCNFMPBR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: UDCJGRQIVMXPHK-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cccc(C)c1
InChIKey: SSTIKFWFIXMNBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2Cl)c(OC)c1
InChIKey: NMEJQUCNDCJMAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SUOAUECDCKFNFH-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 329.32, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: IOBVCHJTLVPPBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.31, ALogP 4.1, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: ZBGKXIUDBXMCLF-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: MDQCNVBCJVMATA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: CRFKBHQGYXHOEV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.45, ALogP 3.84, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc(N(C)C)cc1
InChIKey: ZQMPNVTWOMDQPE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2Cl)c1
InChIKey: FHUOFAYJBLCGPD-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12
InChIKey: RVNSQVIUFZVNAU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.44, ALogP 4.55, HBA 3, HBD 3, PSA 68.88, QED 0.47
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(C#N)c2)c1
InChIKey: GZUSBIRJZACWOS-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1Cl
InChIKey: HGNUYGVZNJEOIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c(OC)c1
InChIKey: INXBGWGHPYAQQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.49, ALogP 3.14, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SXAORSNYORNUEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78