lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(Nc1cc(Cl)ccn1)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: XOELULXQRNDXGG-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.75, ALogP 4.56, HBA 3, HBD 1, PSA 31.4, QED 0.75
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1
InChIKey: XEJVOHJPABBJEE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.87, ALogP 3.68, HBA 5, HBD 1, PSA 53.52, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: VGOSFOBFUMZMFX-XBXARRHUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 454.2, ALogP 5.11, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: PBTBLDUOFJUQNB-BBQJLHNRSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 1023.31
Compound (SMILES): c1ccc(-c2cc(SCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: HWKHSFPETKHOHH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 362.54, ALogP 5.87, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(OC)cc2)=NC1c1ccc(Cl)cc1
InChIKey: HHKRZAHVWJTRTQ-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 558, ALogP 6.52, HBA 6, HBD 1, PSA 63.16, QED 0.34
Compound (SMILES): Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5[nH]ncc5c4)cc23)cs1
InChIKey: HKVWVGXFWMICGA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.48, ALogP 4.57, HBA 6, HBD 1, PSA 70.59, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=NC1c1ccc(Cl)cc1
InChIKey: DEAYNPYVLBXTJG-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 595.97, ALogP 7.53, HBA 5, HBD 1, PSA 53.93, QED 0.24
Compound (SMILES): c1ccc(-c2nc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: LEFAAFURHSIIAA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 346.48, ALogP 4.58, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: ODILNOIZSYRGIC-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.46, ALogP 2.51, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): S=C(Nc1cc(Cl)ccn1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ROHJRXDTWXWFIQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 401.75, ALogP 4.56, HBA 3, HBD 1, PSA 31.4, QED 0.75
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIKey: CSCLCUMOUYBNMW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.44, ALogP 4.65, HBA 4, HBD 1, PSA 40.63, QED 0.53
Compound (SMILES): C=CCNC1=NC(c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1cccc(C(F)(F)F)c1
InChIKey: WDCMSJBRJDDHDY-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 461.46, ALogP 4.98, HBA 5, HBD 1, PSA 53.93, QED 0.37
Compound (SMILES): Cc1ccnc(NC(=S)N2CC3CN(c4ncc(C(F)(F)F)cc4Cl)CC3C2)c1
InChIKey: QSNFQSQKKDHHNF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 441.91, ALogP 4.22, HBA 4, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2C(=O)C1CCC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: UDEIQYNDWPIJTL-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 434.54, ALogP 2.12, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1
InChIKey: QMQWSXVJKRGTCR-KPKJPENVSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 426.51, ALogP 3.3, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4ncccc4c3[N+](=O)[O-])CC2)c1
InChIKey: NQURNTVJCRBYNA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.51, ALogP 3.67, HBA 6, HBD 1, PSA 87.43, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZWHRWRGHMZCGHD-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.72, ALogP 3.63, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: BQZANZFRNAZTLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: PubChem BioAssay. Potency at mGlu7 using calcium mobilization.   (Class of assay: confirmatory) 
Measurement: EC50  2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.47, ALogP 4.1, HBA 6, HBD 1, PSA 86.63, QED 0.46
Compound (SMILES): Clc1cccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)c1.O=CO
InChIKey: PHMXVXWZBYWHJM-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 379.94, ALogP 5.84, HBA 3, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): O=C(c1ccccc1)C(Cl)Cl
InChIKey: CERJZAHSUZVMCH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.04, ALogP 2.67, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2cccc(B(O)O)c2)CC1
InChIKey: IILLKBXSLNSZHT-RMKNXTFCSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.11
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: GSXBGDCSDRBXHR-VZUCSPMQSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 481.45, ALogP 4.84, HBA 3, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: RKZRJEKXWLJUMT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.44, ALogP 3.63, HBA 4, HBD 1, PSA 40.63, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=NC1c1ccccc1C(F)(F)F
InChIKey: VHUHPVKIZSVHCA-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 629.52, ALogP 7.89, HBA 5, HBD 1, PSA 53.93, QED 0.22
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1
InChIKey: MGZAYXLHYDPOOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: PubChem BioAssay. Potency at mGlu7 using calcium mobilization.   (Class of assay: confirmatory) 
Measurement: EC50  1000 nM (pChEMBL 6)
Descriptors: MW 423.53, ALogP 5.01, HBA 6, HBD 0, PSA 57.53, QED 0.38
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1F)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OJIDGGZTXCVOKI-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  4590 nM (pChEMBL 5.3379998207092285)
Descriptors: MW 460.55, ALogP 3.13, HBA 4, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccc(OC)cc2)=NC1c1ccccc1C(F)(F)F
InChIKey: OGADCDGFLKGXPZ-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 591.55, ALogP 6.88, HBA 6, HBD 1, PSA 63.16, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1
InChIKey: UWFAKGRIJXHOQS-JXMROGBWSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.3, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)cc1
InChIKey: RPJXVLKNMUPSIB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 303.41, ALogP 4.68, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): NCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JJHQMDWQVKKXJN-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  750 nM (pChEMBL 6.125)
Descriptors: MW 353.39, ALogP 0.92, HBA 7, HBD 5, PSA 151.81, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(OC)cc2)=NC1c1cccc(Cl)c1
InChIKey: CDCXLHNEFJFNIK-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 558, ALogP 6.52, HBA 6, HBD 1, PSA 63.16, QED 0.34
Compound (SMILES): Brc1ccc2nc(-c3ccccc3)cc(NCCCN3CCCCC3)c2c1.O=CO
InChIKey: YFOFKEHIXRUNKL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 424.39, ALogP 5.95, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: NXTNVQJKGHAGAX-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. Dose-response characterization of small molecule antagonists of the EBI2 receptor via a chemotaxis assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 419.75, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccc(Cl)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OLOFITVCLVZVFV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  6780 nM (pChEMBL 5.169000148773193)
Descriptors: MW 477.01, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)c1
InChIKey: BTAVWIDYKYNYMA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 381.33, ALogP 4.22, HBA 3, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2C(=O)C1CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: HEGRSAWJFJDHIX-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 420.51, ALogP 1.73, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)C2CCCC2)CC1
InChIKey: ZPSVWILEVDGYTC-JXMROGBWSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 391.31, ALogP 3.32, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(Cl)cc3)CCCCC2)CC1
InChIKey: YZURYVOJLCKYCJ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_DryPowder_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 54750 nM (pChEMBL 4.260000228881836)
Descriptors: MW 406.91, ALogP 2.86, HBA 3, HBD 2, PSA 81.75, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)cc1
InChIKey: VBCKDFPXKSWYNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: PubChem BioAssay. Potency at mGlu7 using calcium mobilization.   (Class of assay: confirmatory) 
Measurement: EC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 450.56, ALogP 4.88, HBA 6, HBD 1, PSA 69.56, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIKey: MOBGLSPZTAMCCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.77, ALogP 5.3, HBA 5, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: MGEZPYCZSTXOIT-CNYIRLTGSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 319.31, ALogP -2.43, HBA 7, HBD 6, PSA 156.55, QED 0.32
Compound (SMILES): O=C(O)c1cc(=O)c2c(CCC(O)CCc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIKey: ZBNMDLBBOZONBY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response measured for 60 mins by DMR assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.43, ALogP 3.22, HBA 7, HBD 3, PSA 155.25, QED 0.36
Compound (SMILES): C#CCNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
InChIKey: MEWLYRCWBOTUEL-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 391.56, ALogP 2.18, HBA 3, HBD 6, PSA 116.13, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-HTCLRFROSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12
InChIKey: WYTGDNHDOZPMIW-VBNZEHGJSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.41, ALogP 2.87, HBA 3, HBD 1, PSA 55.2, QED 0.54
Compound (SMILES): CCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: CQNMZDKGSRPDAC-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: In vitro inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I of rat heart mitochondria
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.58, ALogP 1.65, HBA 4, HBD 1, PSA 86.3, QED 0.33
Compound (SMILES): CCCCCCCCCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: CQNMZDKGSRPDAC-KRWDZBQOSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: In vitro inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I of rat heart mitochondria
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.58, ALogP 1.65, HBA 4, HBD 1, PSA 86.3, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: BMZYTDRMCBZVNH-FQEVSTJZSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: In vitro inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I of rat heart mitochondria
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 399.62, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.27
Compound (SMILES): CCCCCCCCOC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: ZTANFHVWOWCBLM-AWEZNQCLSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: In vitro inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I of rat heart mitochondria
Measurement: IC50 = 80100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.44, ALogP 1.29, HBA 4, HBD 1, PSA 78.46, QED 0.43
Compound (SMILES): CCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: JSALLKVJVSPQDX-HNNXBMFYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: In vitro inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I of rat heart mitochondria
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 329.49, ALogP 1.25, HBA 3, HBD 2, PSA 81.26, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCCN)C1CCCC1
InChIKey: CYVZGBDXHJCJDZ-ACRCOBMYSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 757.8, ALogP 2.41, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: GRWPYOFRVUAZMP-OHXBPSTBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3538.04
Compound (SMILES): CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCN)cc1
InChIKey: QXDCQICQQSQQFK-UHFFFAOYSA-O
Target: Cyclic nucleotide-gated channel alpha-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q00194
Assay: Apparent dissociation constant against Cyclic nucleotide gated channel alpha 1 at 0 mV
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.47, ALogP 2.48, HBA 4, HBD 2, PSA 64.35, QED 0.37
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1Cl)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XTEFFVOKISRNLV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 477.01, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIKey: IWGIGWVBRRPGPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 4.06, HBA 4, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): Fc1ccc2nc(-c3ccccc3)cc(NCCCN3CCCCC3)c2c1
InChIKey: SIXZZLZLZIFGLV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.48, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MOZABQSEDMICAH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 432.53, ALogP 1.72, HBA 5, HBD 3, PSA 93.36, QED 0.55
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1N1CCCCC1
InChIKey: BGLAMEXMBJAJBI-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 458.46, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cccnc3)CC2)c1
InChIKey: CYBXHIBLYZFAMJ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.41, ALogP 3.62, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2CC1CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GEEXBDDFHQSQIW-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 406.53, ALogP 2.2, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Effect on peptide YY-mediated displacement of 125I-pancreatic polypeptide from human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cell membranes assessed as peptide YY pKi at 30 uM after 5 hrs by by scintillation counting (Rvb = 8 +/- 0.2 No_unit)
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)cc1
InChIKey: XSUVKKAGEGBNBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 412.58, ALogP 5.34, HBA 5, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): Clc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1.O=CO
InChIKey: WVOPNEZCGGBHDI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.94, ALogP 5.84, HBA 3, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccncc3)CC2)c1
InChIKey: ITLPIAAGIQAGRA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.46, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): c1ccc(-c2cc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: UUCHZVXLNVRFIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.46, ALogP 4.04, HBA 4, HBD 1, PSA 37.39, QED 0.68
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccc2ccccc12)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MKLFERIFRRCFIN-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 492.62, ALogP 4.15, HBA 4, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): Fc1cccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)c1.O=CO
InChIKey: KKFZMEIXUPZUAO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.48, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WWMBOJKSOUCORC-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 450.52, ALogP 1.86, HBA 5, HBD 3, PSA 93.36, QED 0.53
Compound (SMILES): c1ccc(-c2nc(NCCN3CCCC3)c3ccccc3n2)cc1
InChIKey: WQQOFYNHQPRAIT-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.42, ALogP 3.8, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): c1ccc(-c2cc(SCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: HWKHSFPETKHOHH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 362.54, ALogP 5.87, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): c1ccc(-c2nc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: LEFAAFURHSIIAA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 346.48, ALogP 4.58, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2C(=O)C1CCC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: UDEIQYNDWPIJTL-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 434.54, ALogP 2.12, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: BQZANZFRNAZTLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 420.47, ALogP 4.1, HBA 6, HBD 1, PSA 86.63, QED 0.46
Compound (SMILES): Clc1cccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)c1.O=CO
InChIKey: PHMXVXWZBYWHJM-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.94, ALogP 5.84, HBA 3, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1
InChIKey: MGZAYXLHYDPOOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 423.53, ALogP 5.01, HBA 6, HBD 0, PSA 57.53, QED 0.38
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1F)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OJIDGGZTXCVOKI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 460.55, ALogP 3.13, HBA 4, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)cc1
InChIKey: RPJXVLKNMUPSIB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 303.41, ALogP 4.68, HBA 3, HBD 0, PSA 29.02, QED 0.69