lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3ccc4ccccc4n3)CC2)n1
InChIKey: PRGLHABOXYUZQP-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 379.49, ALogP 3.16, HBA 5, HBD 1, PSA 53.52, QED 0.7
Compound (SMILES): COc1ccccc1-c1cc(NCCCN2CCCCC2)c2ccccc2n1.O=CO
InChIKey: YSNDVQHXOURTKB-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 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.52, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccc3c(c2)OCO3)=NC1c1ccccc1C(F)(F)F
InChIKey: RXYDEYVIJXLWSI-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 605.54, ALogP 6.6, HBA 7, HBD 1, PSA 72.39, QED 0.25
Compound (SMILES): Cc1ccnc(NC(=S)N2CCNCC2)c1
InChIKey: JPVSJCNUDYYPAC-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 236.34, ALogP 0.99, HBA 3, HBD 2, PSA 40.19, QED 0.71
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: CMIQLVVBSPLWIL-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 458.53, ALogP 3.64, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIKey: CXLNTCRFLLOZFH-VMPITWQZSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.23, ALogP 2.63, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): c1ccc(-c2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: YUMGURVFGSPTRR-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 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 275.36, ALogP 3.9, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccccc2)=NC1c1ccc(Cl)cc1
InChIKey: RRIHVAFUFDANEX-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 527.97, ALogP 6.51, HBA 5, HBD 1, PSA 53.93, QED 0.37
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)n1
InChIKey: KFJRJSBIKDNSHO-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 397.43, ALogP 3.02, HBA 5, HBD 1, PSA 53.52, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JVETWFRRRLUMFM-XCVCLJGOSA-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 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 467.29, ALogP 4.47, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1cccc(CN(C)C(=O)[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: JFMDMAMCPVBMQF-MOROJQBDSA-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 430.42, ALogP -1.01, HBA 10, HBD 4, PSA 168.82, QED 0.4
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CSc3ccc(OC)cc3)c2C)cc1
InChIKey: DOPDYPCGDJQNQD-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  3160 nM (pChEMBL 5.5)
Descriptors: MW 395.52, ALogP 5.48, HBA 5, HBD 0, PSA 40.46, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIKey: HQDSVBOPZYIHDN-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 453.33, ALogP 3.13, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): Cc1ccc(CSCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: QMGMYJBSZVYNPE-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  3160 nM (pChEMBL 5.5)
Descriptors: MW 415.51, ALogP 6.12, HBA 4, HBD 0, PSA 31.23, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: AVVCGMNDLJSEIR-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 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 408.88, ALogP 3.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccc(OC)cc2)=NC1c1ccccc1C(F)(F)F
InChIKey: ROURVAIYUMZZBW-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): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=NC1c1ccccc1
InChIKey: ZDVSZYMXLJPQMR-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 561.53, ALogP 6.87, HBA 5, HBD 1, PSA 53.93, QED 0.26
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4nsnc4c3)CC2)c1
InChIKey: QWYWIMLLEUVUQK-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 384.53, ALogP 3.22, HBA 6, HBD 1, PSA 57.18, QED 0.68
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nc4ccccc4o3)CC2)c1
InChIKey: UXMHPFAVTFGMIX-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 367.48, ALogP 3.36, HBA 5, HBD 1, PSA 57.43, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: RTJCRZWNBVUVNL-XCVCLJGOSA-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 = 0.409 nM (pChEMBL 9.390000343322754)
Descriptors: MW 433.73, ALogP 4.1, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIKey: QXRSOWPNQDNQCR-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 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 402.49, ALogP 2.56, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(NCCCN3CCCCC3)c2c1.O=CO
InChIKey: PAKVHSJDFCLESX-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 359.52, ALogP 5.5, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=NC1c1cccc(F)c1
InChIKey: WVTGBALXTIANOJ-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 579.52, ALogP 7.01, HBA 5, HBD 1, PSA 53.93, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: DCJJLLVHTSNQSO-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 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 399.29, ALogP 3.45, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: SQMFKQNTGZHAOA-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 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 277.37, ALogP 4.51, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIKey: AHIUYDSHAQAYPD-LFYBBSHMSA-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 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 416.52, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc3c(c2)OCO3)=NC1c1ccc(C(F)(F)F)cc1
InChIKey: QCGZUBGFAVDMLF-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 605.54, ALogP 6.6, HBA 7, HBD 1, PSA 72.39, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OZWOINKWEBGQPF-IZZDOVSWSA-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 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 413.32, ALogP 3.76, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): O=C(/C=C/c1cc(Br)ccc1F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: YUKPOOVZSXLKPL-UNXLUWIOSA-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 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 532.23, ALogP 3.9, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: HPOXRCFXWZCEDR-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 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 403.3, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1
InChIKey: WXUGPHBBQXCXOP-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  10000 nM (pChEMBL 5)
Descriptors: MW 409.55, ALogP 5.62, HBA 5, HBD 0, PSA 40.46, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(OC)cc2)=NC1c1cccc(F)c1
InChIKey: KHYBZGUVPMZISW-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 541.55, ALogP 6, HBA 6, HBD 1, PSA 63.16, QED 0.29
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)cc(-c3ccncc3)nc2c1
InChIKey: YMOKBFTWLUEZTN-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 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 346.48, ALogP 4.58, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3ccc(OC(C)=O)cc3)c2C)cc1
InChIKey: GGXSBLZHGCKJOF-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  10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.07, HBA 7, HBD 0, PSA 83.83, QED 0.32
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CSCc3cccc(C)c3)c2C)cc1
InChIKey: VLYGRDKCVGSADG-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  10000 nM (pChEMBL 5)
Descriptors: MW 393.55, ALogP 5.92, HBA 4, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: BKHOLZLEPIESCB-XCVCLJGOSA-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 392.43, ALogP 2.51, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(NCCCN3CCCCC3)c2cc1OC.O=CO
InChIKey: WQPQBKWURGJCMO-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 405.54, ALogP 5.21, HBA 5, HBD 1, PSA 46.62, QED 0.52
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)nc2ccccc12.O=CO
InChIKey: ZGEHXBNHQJCHJD-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 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 291.4, ALogP 3.88, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): Clc1ccccc1-c1cc(NCCCN2CCCCC2)c2ccccc2n1.O=CO
InChIKey: WOGBTRJNNDFLFC-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 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 379.94, ALogP 5.84, HBA 3, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): COc1cccc(C(=O)N2CNC(=O)C23CCN(CCNC(=O)c2ccc4ccccc4c2)CC3)c1.O=C(O)C(F)(F)F
InChIKey: OCBSFTXTUZNGOI-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  19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 486.57, ALogP 2.64, HBA 5, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccccc2)=NC1c1ccccc1C(F)(F)F
InChIKey: LFBFWSLTEFNNIE-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 561.53, ALogP 6.87, HBA 5, HBD 1, PSA 53.93, QED 0.26
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1
InChIKey: NHZZYBPOHSNUKK-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 405.91, ALogP 3.78, HBA 5, HBD 1, PSA 74.54, QED 0.47
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4cn(C)nc4c3)CC2)c1
InChIKey: QKIYTKYAJHCFQE-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 380.52, ALogP 3.1, HBA 5, HBD 1, PSA 49.22, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIKey: MWPCXJCTPBTOTL-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  4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 386.52, ALogP 4.22, HBA 5, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CC3CN(c4ccc(Cl)cc4C(F)(F)F)CC3C2)c1
InChIKey: ZUHORFCXIYWWOU-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 454.95, ALogP 5.14, HBA 3, HBD 1, PSA 31.4, QED 0.64
Compound (SMILES): O=C(CCCc1ccc(Br)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: JEOQLLGDGDNITD-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 449.78, ALogP 4.41, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1Br)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KYQUAUHZOFOSHW-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  1680 nM (pChEMBL 5.775000095367432)
Descriptors: MW 521.46, ALogP 3.76, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl
InChIKey: VYFLPFGUVGMBEP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): O=CO.c1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: DCYWCVLHFOUQDU-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 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 348.45, ALogP 3.43, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1[nH]ccc2nc(N[C@@H]3CCCNC3)nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c12
InChIKey: ODABHEQSPZZZQQ-GGMCWBHBSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  115 nM (pChEMBL 6.939000129699707)
Descriptors: MW 485.57, ALogP 1.25, HBA 9, HBD 4, PSA 141.34, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: KCNYRABYZZCNEQ-NYYWCZLTSA-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 = 9.58 nM (pChEMBL 8.020000457763672)
Descriptors: MW 465.37, ALogP 3, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: RUBVXNBXFNNLGN-BJMVGYQFSA-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.33, ALogP 3.13, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=S)Nc3cc(C)ccn3)CC2)cc1
InChIKey: XJWOVLXMSOZSCS-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 342.47, ALogP 2.92, HBA 4, HBD 1, PSA 40.63, QED 0.87
Compound (SMILES): c1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)cc1
InChIKey: XYKFBMSBIHMNAV-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 289.38, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cnc4nccn4c3)CC2)c1
InChIKey: DHLKSIFJDSXEKL-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 367.48, ALogP 2.26, HBA 6, HBD 1, PSA 61.59, QED 0.7
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: BRHDZARXWTXWMR-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): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccc(C(F)(F)F)cc2)=NC1c1ccccc1C(F)(F)F
InChIKey: TVCOQJLDMYOURD-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): CCCCC(=O)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIKey: OUIMBPCJEAEJRG-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 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 379.3, ALogP 3.32, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCC2CC2)=NC1c1ccccc1C(F)(F)F
InChIKey: VPQZSWBHRDFKJF-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 525.49, ALogP 6.08, HBA 5, HBD 1, PSA 53.93, QED 0.37
Compound (SMILES): COCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIKey: NZDUWNZFQFPOQD-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 = 42395 nM (pChEMBL 4.369999885559082)
Descriptors: MW 397.45, ALogP 0.67, HBA 6, HBD 2, PSA 121.71, QED 0.66
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1
InChIKey: VFTTWEJHSWQPHJ-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 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.46, ALogP 2.38, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIKey: WXLGXQNITHVMNC-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  10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 3.67, HBA 6, HBD 2, PSA 111.26, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccc(C(F)(F)F)cc2)=NC1c1ccccc1C(F)(F)F
InChIKey: OWSKKXXMLNUZHQ-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): Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: SIPOQHFVWFXQKF-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 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 399.33, ALogP 4.12, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccnc(NC(=S)N2CCCc3ccc(C(F)(F)F)cc32)c1
InChIKey: HMSVYCRXIQYYBR-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 351.4, ALogP 4.56, HBA 2, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2cc(OC)c(OC)c(OC)c2)=NC1c1ccccc1C(F)(F)F
InChIKey: NQFPBDXHJVEPEB-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 651.6, ALogP 6.9, HBA 8, HBD 1, PSA 81.62, QED 0.2
Compound (SMILES): O=CO.c1ccc(-c2cc(NCCN3CCCC3)c3ccccc3n2)cc1
InChIKey: UHUZUMNDJYRCAN-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.44, ALogP 4.41, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SMVVUMQRSGWLFR-NVJADKKVSA-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  83 nM (pChEMBL 7.080999851226807)
Descriptors: MW 401.45, ALogP 0.48, HBA 8, HBD 5, PSA 154.89, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccccc2)=NC1c1cccc(F)c1
InChIKey: PYBPUCMFOMXANP-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 511.52, ALogP 5.99, HBA 5, HBD 1, PSA 53.93, QED 0.33
Compound (SMILES): Cc1ccnc(NC(=S)N2CC3CN(c4ccc(Cl)cc4C(F)(F)F)CC3C2)c1
InChIKey: JMIOQFSVVMHOQL-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 440.92, ALogP 4.83, HBA 3, HBD 1, PSA 31.4, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: QYXQOGJGZPCFBE-KRXBUXKQSA-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 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 423.73, ALogP 4.64, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccc3c(c2)OCO3)=NC1c1ccccc1C(F)(F)F
InChIKey: LTSQHYWUUUZZJC-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 605.54, ALogP 6.6, HBA 7, HBD 1, PSA 72.39, QED 0.25