lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(Nc1cc(Cl)ccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: OVOLFKUBWIJLDM-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): COc1ccc(CSCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: DPIIDSDHXSZGPU-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 431.5, ALogP 5.82, HBA 5, HBD 0, PSA 40.46, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YRTKWVPZJOFMCR-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 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.88, ALogP 3.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: XCMSDJXXCVZPIC-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 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 514.24, ALogP 3.76, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): O=CO.c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: KYGPCFHUUDRITA-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 345.49, ALogP 5.19, HBA 3, HBD 1, PSA 28.16, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIKey: SKTFCFZEAVZSOA-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 392.93, ALogP 4.01, HBA 3, HBD 1, PSA 31.4, QED 0.8
Compound (SMILES): CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: WFAJXYUGEDUPHA-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 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 479.4, ALogP 3.39, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nccc4ccccc34)CC2)c1
InChIKey: KICYVNVRXUHTEH-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 377.52, ALogP 3.77, HBA 4, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCC2CC2)=NC1c1ccccc1C(F)(F)F
InChIKey: QPCNRKKLNWEPMN-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): COc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1.O=CO
InChIKey: XDWUEXHRLYMYCO-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 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 375.52, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: RHIPFTQDBGMMRN-FPYGCLRLSA-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 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 437.74, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1.O=CO
InChIKey: LCRNYKKIKHTARF-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 359.52, ALogP 5.5, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc1
InChIKey: NBUZIEINBMEQGS-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 396.44, ALogP 3.63, HBA 4, HBD 1, PSA 40.63, QED 0.8
Compound (SMILES): C=CCNC1=NC(c2ccccc2C(F)(F)F)C(C(=O)OC)=C(C)N1Cc1cccc(C(F)(F)F)c1
InChIKey: KUIPQLBPKMOPTI-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 511.47, ALogP 5.86, HBA 5, HBD 1, PSA 53.93, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2C(F)(F)F)CC1
InChIKey: GBCIGVHHFDTHOQ-FPYGCLRLSA-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 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 487.75, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: APGBRUIDDPGRHH-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 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 392.43, ALogP 2.51, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KEUUQLKGJBSJRS-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.38, ALogP 2.54, HBA 5, HBD 2, PSA 77.57, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccsc3)CC2)c1
InChIKey: LEUDGZWNHHXKFD-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 332.5, ALogP 3.28, HBA 4, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC1(C(=O)NC2CCCCC2)CCN(C)CC1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: YVQSTNDLDJYQHG-PMERELPUSA-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 532.77, ALogP 4.85, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): Fc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1.O=CO
InChIKey: GBOJFODZQVSANZ-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.48, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): COc1ccc(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: LKAQDCQASCWLEL-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 417.48, ALogP 5.68, HBA 5, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc3c(c2)OCO3)=NC1c1cccc(F)c1
InChIKey: LIVRILFSCBVYNA-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 555.53, ALogP 5.72, HBA 7, HBD 1, PSA 72.39, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)cc1
InChIKey: JOIHRJCYZWQSEI-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  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 396.49, ALogP 5.17, HBA 4, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): COc1ccc(CN2CCO[C@@H](CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 1 (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.43, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=NC1c1ccc(C(F)(F)F)cc1
InChIKey: XDQBEJXGBXNYHE-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): Cc1cccc(Nc2nc(NCCCCN)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XGOMZWRFRPWLGM-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  566 nM (pChEMBL 6.247000217437744)
Descriptors: MW 338.42, ALogP 2.52, HBA 6, HBD 4, PSA 108.72, QED 0.49
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2ccccc2o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UGPYCJSKAKFLOA-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.51, ALogP 1.98, HBA 6, HBD 2, PSA 90.71, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: JHWZJIMSODDXRY-VQHVLOKHSA-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 408.88, ALogP 3.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccn1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YRXOYPOUCFTWEK-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  2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): COC(=O)CC1OCC=C2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35
InChIKey: SQRIXNSYQKKNBG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 441.44, ALogP 0.12, HBA 9, HBD 1, PSA 128.08, QED 0.16
Compound (SMILES): COc1cccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)c1.O=CO
InChIKey: ASUGFZOKISVLIO-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.52, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): NCc1ccco1
InChIKey: DDRPCXLAQZKBJP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in FreeStyle 293 expression system using FITC-epsilonAcp-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by microchip type capillary electrophoresis method
Measurement: IC50 > 300000 nM (pChEMBL 3.5230000019073486)
Descriptors: MW 97.12, ALogP 0.74, HBA 2, HBD 1, PSA 39.16, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1.O=CO
InChIKey: XPFWRCMFFNNJDZ-YGCVIUNWSA-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 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 324.4, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)c1ccncc1
InChIKey: VHYFNPMBLIVWCW-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CKalpha1 assessed as dissociation constant by spectroflurometry
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 122.17, ALogP 1.15, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KBNYLRLCCBUICU-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  8260 nM (pChEMBL 5.083000183105469)
Descriptors: MW 442.56, ALogP 2.99, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2C(=O)c1cccc(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: XYLLRLIJACFXKM-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  8760 nM (pChEMBL 5.057000160217285)
Descriptors: MW 474.54, ALogP 2.77, HBA 4, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): CSC1=NC(=O)/C(=N\Nc2ccc([As](=O)(O)O)cc2)C(N)=N1
InChIKey: NRWRWNXRAGPFAI-IUXPMGMMSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: PubChem BioAssay. Identify HuR specific inhibitors.   (Class of assay: confirmatory) 
Measurement: IC50  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 385.24
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: JIIQTZKOSQCMOH-FPYGCLRLSA-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 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.33, ALogP 3.68, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CC(C)c1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: UYMYWXIKQXTQKA-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 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 427.39, ALogP 4.93, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=NC1c1ccccc1
InChIKey: HTKUYDWXNWUZMO-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): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIKey: MFQRMKLWPGAHIZ-FPYGCLRLSA-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 = 8.18 nM (pChEMBL 8.09000015258789)
Descriptors: MW 471.29, ALogP 4.96, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc3c(c2)OCO3)=NC1c1ccccc1
InChIKey: DOLQEXKLZJXWAP-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 537.54, ALogP 5.58, HBA 7, HBD 1, PSA 72.39, QED 0.41
Compound (SMILES): c1ccc(-c2nc(N3CCSCC3)c3ccccc3n2)cc1
InChIKey: CDERPZRNLDLGSA-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 307.42, ALogP 3.85, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)ccc1F
InChIKey: AVQGKZROIATJSS-WEVVVXLNSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 417.32, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): C=CCNC1=NC(c2ccc(F)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F
InChIKey: AEUPXVYDZOTPSY-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): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccncc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YRJRSTROCZAXIJ-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccccc2)=NC1CCc1ccccc1
InChIKey: WURDPAAKPUIYKI-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 521.58, ALogP 6.12, HBA 5, HBD 1, PSA 53.93, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)cc1
InChIKey: JTDCETOEMIZIIQ-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 399.54, ALogP 4.79, HBA 6, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): CN1CCC(N[C@@H](Cc2ccccc2)C(=O)NCC(c2ccccc2)c2ccccc2)(C(=O)NC2CCCCC2)CC1
InChIKey: PMSMKNLEQABZPX-XIFFEERXSA-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 566.79, ALogP 5.05, HBA 4, HBD 3, PSA 73.47, QED 0.3
Compound (SMILES): CCC(C)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIKey: CPPQQBDODKHBIF-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 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 351.29, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1.O=CO
InChIKey: MSKKYQAPEQWBKY-YGCVIUNWSA-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 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 340.85, ALogP 3.7, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccc(Cl)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZIYOQVHCNBSQTN-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  2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 477.01, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2cccc(C(F)(F)F)c2)=NC1c1ccccc1C(F)(F)F
InChIKey: JHAHTKTUDGDSSI-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): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4nncn4c3)CC2)c1
InChIKey: QLVQGGZQWPXPMI-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): c1ccc(-c2cc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: GSUHOMSETADTQR-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 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 333.44, ALogP 3.65, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3cccc(C)c3)c2C)cc1
InChIKey: FPZRLVWMYYWLRU-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 407.54, ALogP 5.31, HBA 5, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIKey: AFSUXCCZDXSNBH-MDWZMJQESA-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 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.52, ALogP 3.32, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HWXBWVHPKLHBRZ-FMOMHUKBSA-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  23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 350.43, ALogP 2.53, HBA 6, HBD 4, PSA 94.73, QED 0.58
Compound (SMILES): c1ccc(-c2cc(OCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: PHTJSSHYKLQRIY-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.47, ALogP 5.16, HBA 3, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: ZGMSTCXHTQRBBA-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 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.33, ALogP 3.13, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: GCFXLQNVJGFPQS-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 407.7, ALogP 3.7, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: PCKLBGBPIIKUCN-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 503.34, ALogP 4.01, HBA 3, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(N(C)C(C)=O)cc3)c2C)cc1
InChIKey: NADNOPSVGHDFRP-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 450.56, ALogP 4.84, HBA 6, HBD 0, PSA 68.61, QED 0.29
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UFGJZKRGCIMLOF-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 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.71, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)CNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: HQOYWBCXUCFOME-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 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 277.37, ALogP 4.36, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4C(O)[C@@H]1[C@H]1C(O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@@]314)C2=O
InChIKey: OYNIPTDPTUSUAY-MXPSAXPWSA-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 = 4099 nM (pChEMBL 5.389999866485596)
Descriptors: MW 542.5, ALogP 2.01, HBA 10, HBD 6, PSA 189.66, QED 0.29
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C(=O)O)c3)CC2)c1
InChIKey: OQIWEFKHEHXOJE-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 370.48, ALogP 2.92, HBA 4, HBD 2, PSA 68.7, QED 0.81
Compound (SMILES): FC(F)(F)c1cccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)c1.O=CO
InChIKey: FRGIRXWLFKZJCU-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.49, ALogP 6.21, HBA 3, HBD 1, PSA 28.16, QED 0.49
Compound (SMILES): CC/C1=C/[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)CCC[C@]2(C)C=C(C)[C@H](C)C[C@]23OC(=O)C(=C3O)C(=O)[C@@]2(CC)[C@H]3[C@H](C=C(C)[C@@H]12)[C@@H](O)CC(=O)[C@@H]3C
InChIKey: DRKBZEJUOBNVRH-TXWYELBGSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of 2-deoxyglucose-induced GRP78 (unknown origin) expression transfected in human HT1080 cells by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1115.41
Compound (SMILES): CC1=CC2C/C=C/C=C/CC(O)C/C=C/CC(C)C3C(CSC3C(=O)C(=O)O)C(=O)C3=C(O)C2(CC1C)OC3=O
InChIKey: WWHAZVYADWRKPA-SFYXYOTASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of CCK-B receptor in rat cerebral cortex
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 570.7, ALogP 4.51, HBA 8, HBD 3, PSA 138.2, QED 0.19
Compound (SMILES): N[C@@H](COC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: JMEQFOWNXZGEET-AWEZNQCLSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2 (unknown origin)-mediated glutamine transport
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 285.3, ALogP 1.92, HBA 4, HBD 2, PSA 89.62, QED 0.82
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: VGALFFCDEYAFKW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.37, ALogP 4.56, HBA 3, HBD 1, PSA 59.22, QED 0.72
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CCCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: OQWUQLFWNLDHAG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 397.4, ALogP 4.95, HBA 3, HBD 1, PSA 59.22, QED 0.68
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CCCCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: KZZZKGXBDZVESM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 411.43, ALogP 5.34, HBA 3, HBD 1, PSA 59.22, QED 0.63
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: WWOKWXXZMZIGBD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.4, ALogP 4.79, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)COCCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: HMXYTGIRFTYLJV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.4, ALogP 4.53, HBA 4, HBD 1, PSA 68.45, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)NCC(=O)O)c3ccccc32)cc1
InChIKey: BQQVMMHEBLDZBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.46, ALogP 0.69, HBA 7, HBD 3, PSA 151.64, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIKey: MSUCZAQRBMNZKQ-VWLOTQADSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 586.63, ALogP 2.78, HBA 7, HBD 4, PSA 167.43, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](Cc3cnc[nH]3)C(=O)N[C@H](CCC(=O)O)C(=O)O)c3ccccc32)cc1
InChIKey: HZMBENUCUXIBJO-FGZHOGPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 21310 nM (pChEMBL 4.670000076293945)
Descriptors: MW 609.62, ALogP 1.25, HBA 9, HBD 5, PSA 217.62, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3ccccc32)cc1
InChIKey: HZMBENUCUXIBJO-VXKWHMMOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 609.62, ALogP 1.25, HBA 9, HBD 5, PSA 217.62, QED 0.11
Compound (SMILES): COC(=O)CNC(=O)CNC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: XEHGOEXGYWDJGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 471.49, ALogP 0.77, HBA 8, HBD 2, PSA 140.64, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)O)c3ccccc32)cc1
InChIKey: UVNDWKYBZGLGEE-RUZDIDTESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.63, ALogP 2.78, HBA 7, HBD 4, PSA 167.43, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)O)c3ccccc32)cc1
InChIKey: UVNDWKYBZGLGEE-VWLOTQADSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 586.63, ALogP 2.78, HBA 7, HBD 4, PSA 167.43, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIKey: MSUCZAQRBMNZKQ-RUZDIDTESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 98310 nM (pChEMBL 4.010000228881836)
Descriptors: MW 586.63, ALogP 2.78, HBA 7, HBD 4, PSA 167.43, QED 0.14
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: VRKFCJLHHOKPIH-SANMLTNESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
Compound (SMILES): COC(=O)CC[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OC
InChIKey: HUQKHTMNNVJCEH-DNQXCXABSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 637.67, ALogP 1.43, HBA 11, HBD 3, PSA 195.62, QED 0.11