lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: OEAHGZLUGWRQPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.48, ALogP 3.17, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 842.48 nM (pChEMBL 6.070000171661377)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: GGYRPAOZNOBUSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC
InChIKey: UALNPHZZBNFEHQ-VULFUBBASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 522.54, ALogP 3.56, HBA 10, HBD 2, PSA 163.97, QED 0.19
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JFXHTECZZIPNMK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.43, ALogP 4.27, HBA 6, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCC(=O)OCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: MORPKCHZPIUPET-PNCOJPCNSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccccc4)cc23)cc1
InChIKey: LQOOUNTWEGUOHW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8250 nM (pChEMBL 5.084000110626221)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(COC(=O)c1cccnc1O)Nc1ccc(N2CCCCC2)cc1
InChIKey: VBYQESZTNWDYIO-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 355.39, ALogP 2.57, HBA 6, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HZGZXCPCTCRQGY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 461.54, ALogP 2.72, HBA 6, HBD 1, PSA 61.99, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: OACFYNAMKUYTKD-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 419.48, ALogP 3.41, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)O
InChIKey: UWGAHRWJGIAEKU-LZYBPNLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 463.31, ALogP 3.81, HBA 6, HBD 2, PSA 97.22, QED 0.63
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: OYCDXZAUSBGNEU-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.81, ALogP 4.45, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1
InChIKey: ABNIYDTWWMFBAN-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 416.89, ALogP 4.26, HBA 5, HBD 2, PSA 87.99, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: UGBYBGCCWJERKR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.97, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: OEAHGZLUGWRQPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.48, ALogP 3.17, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: GGYRPAOZNOBUSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JFXHTECZZIPNMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.43, ALogP 4.27, HBA 6, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCC(=O)OCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: MORPKCHZPIUPET-PNCOJPCNSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccccc4)cc23)cc1
InChIKey: LQOOUNTWEGUOHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8420 nM (pChEMBL 5.074999809265137)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HZGZXCPCTCRQGY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 461.54, ALogP 2.72, HBA 6, HBD 1, PSA 61.99, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: OACFYNAMKUYTKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 419.48, ALogP 3.41, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)O
InChIKey: UWGAHRWJGIAEKU-LZYBPNLTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.31, ALogP 3.81, HBA 6, HBD 2, PSA 97.22, QED 0.63
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: OYCDXZAUSBGNEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 350.81, ALogP 4.45, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1
InChIKey: ABNIYDTWWMFBAN-YVLHZVERSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.89, ALogP 4.26, HBA 5, HBD 2, PSA 87.99, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: UGBYBGCCWJERKR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.97, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: OEAHGZLUGWRQPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 413.48, ALogP 3.17, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  62360 nM (pChEMBL 4.204999923706055)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCC(=O)OCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: MORPKCHZPIUPET-PNCOJPCNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) using DAMGO by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence polarization selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  28770 nM (pChEMBL 4.540999889373779)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) using DAMGO by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  35448.52 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8626 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  5090 nM (pChEMBL 5.293000221252441)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 5344.2 nM (pChEMBL 5.269999980926514)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16850 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 21114.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8626 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3278 nM (pChEMBL 5.480000019073486)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-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 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 8905 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61