lovingscience/chembl-v37-raw-activities huggingface dataset:
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, in an orthogonal absorbance-based 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): 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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)cc1
InChIKey: JTDCETOEMIZIIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.79, HBA 6, HBD 1, PSA 63.99, QED 0.48
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 477.01, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.57
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, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
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 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 407.54, ALogP 5.31, HBA 5, HBD 0, PSA 48.3, QED 0.39
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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  76 nM (pChEMBL 7.11899995803833)
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, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 346.47, ALogP 5.16, HBA 3, HBD 0, PSA 25.36, QED 0.58
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 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  3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 450.56, ALogP 4.84, HBA 6, HBD 0, PSA 68.61, QED 0.29
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, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 277.37, ALogP 4.36, HBA 3, HBD 1, PSA 37.81, QED 0.77
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, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.49, ALogP 6.21, HBA 3, HBD 1, PSA 28.16, QED 0.49
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 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 = 890 nM (pChEMBL 6.050000190734863)
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 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 = 99 nM (pChEMBL 7)
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-VXKWHMMOSA-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 = 540 nM (pChEMBL 6.269999980926514)
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: Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry
Measurement: Ki = 4659 nM (pChEMBL 5.329999923706055)
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 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 = 1000 nM (pChEMBL 6)
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 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 = 6.3 nM (pChEMBL 8.199999809265137)
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 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 = 2500 nM (pChEMBL 5.599999904632568)
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 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 = 8890 nM (pChEMBL 5.050000190734863)
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 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 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 637.67, ALogP 1.43, HBA 11, HBD 3, PSA 195.62, QED 0.11
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-ZEQRLZLVSA-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 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 637.67, ALogP 1.43, HBA 11, HBD 3, PSA 195.62, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)c3ccccc32)cc1
InChIKey: NEIASVUIJSXLSS-IBGZPJMESA-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 480.5, ALogP 1.9, HBA 7, HBD 3, PSA 151.22, QED 0.26
Compound (SMILES): COC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: IXGKBHNNKBZUSL-AREMUKBSSA-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 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: IXGKBHNNKBZUSL-SANMLTNESA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
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-AREMUKBSSA-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 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIKey: YQBGIYDQROGXLK-DEOSSOPVSA-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 529.57, ALogP 3.66, HBA 6, HBD 3, PSA 138.33, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccncc1)/C=C/c1ccncc1
InChIKey: DBAIDFYIOZZVFL-ZPUQHVIOSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Cellular Firefly Luciferase Assay (AP-1): Curcumin is a known inhibitor of the AP-1 activation cascade. Therefore, modification of the structure of curcumin could lead to analogs with enhanced activity. The library consisting of three series of curcumin analogs were used to examine the role of the enone functionality in aryl systems where the spacer is 7-carbons (as in curcumin), 5-carbons or 3-carbons in length. In addition, the importance of aryl ring substituents was assessed. The AP-1 activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293-luc cellular assay) developed for screening inhibitors of AP-1. This cell line is stably transfected with a luciferase reporter controlled by an AP-1 dependent promoter. The cell is stimulated with phorbol ester which activates AP-1. AP-1 then binds to one of three promoter regions on the cells DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 236.27, ALogP 2.77, HBA 3, HBD 0, PSA 42.85, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIKey: OFSVTWDVZRNYRW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.44, ALogP 4.45, HBA 4, HBD 1, PSA 62.46, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIKey: OZCMNHNQHPBBRI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.45, ALogP 4.37, HBA 4, HBD 1, PSA 79.53, QED 0.64
Compound (SMILES): NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: JZIOFLIRALQRJW-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.49, ALogP 3.23, HBA 6, HBD 3, PSA 102.92, QED 0.49
Compound (SMILES): CNC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: PANKKSHDMMARJO-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 500.52, ALogP 3.49, HBA 6, HBD 3, PSA 88.93, QED 0.48
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: DXFJWZMNQMYZKB-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.48, ALogP 4.29, HBA 5, HBD 2, PSA 76.9, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: SHPLKCRMHIMWRZ-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 507.53, ALogP 3.71, HBA 6, HBD 2, PSA 93.97, QED 0.55
Compound (SMILES): OC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(CC2CC2)CCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: OTLFVFMAOBMXOK-AREMUKBSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 483.53, ALogP 5.16, HBA 5, HBD 2, PSA 59.83, QED 0.51
Compound (SMILES): NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: XVIJUQXXWONJQK-JOCHJYFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 472.47, ALogP 3.83, HBA 5, HBD 3, PSA 102.92, QED 0.54
Compound (SMILES): CNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)c(=O)n2[C@H]1CCOC1
InChIKey: BIYLXMSIYSWZMT-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 520.57, ALogP 5.14, HBA 8, HBD 3, PSA 123.31, QED 0.33
Compound (SMILES): CCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(NC)cc21
InChIKey: BWWSAKOFIQJSSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.53, ALogP 5.19, HBA 7, HBD 3, PSA 114.08, QED 0.36
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)cc2cnc(NC)cc21
InChIKey: RWHKUOWZHDGYHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.56, ALogP 5.13, HBA 5, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NC[C@@H](O)C(C)(C)C)c(F)cc3C)cc2cn1
InChIKey: YBTZROQGXQXJCA-OAQYLSRUSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 439.54, ALogP 4.62, HBA 5, HBD 4, PSA 99.17, QED 0.46
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)ccc3C)cc2cn1
InChIKey: WLXZGXQZOPTKEN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 405.55, ALogP 5.51, HBA 4, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3ccc(F)c(NC(=O)NCCC(C)(C)C)c3)c(C)nc2n1
InChIKey: MWMSJCLJVPGLKV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 410.5, ALogP 4.74, HBA 5, HBD 3, PSA 91.83, QED 0.57
Compound (SMILES): CNc1cc2nc(C)c(-c3ccc(F)c(NC(=O)NCCC(C)(C)C)c3)cc2cn1
InChIKey: MIKNQZDKGNLBRE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.51, ALogP 5.34, HBA 4, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1
InChIKey: KKEKAJKLZLESSB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 423.54, ALogP 5.65, HBA 4, HBD 3, PSA 78.94, QED 0.5
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1cc2cnc(N)nc2nc1C
InChIKey: VEIJBVGMVKSNDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 410.5, ALogP 4.59, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cnc2n1
InChIKey: JZBKPHTXKRZFGY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.5, ALogP 4.74, HBA 5, HBD 3, PSA 91.83, QED 0.57
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: MNVYCWBZLPRJPH-DYYZXQNHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-QXLPFXRRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC
InChIKey: MGUDEPTZDHRLSZ-MCNIBRDVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.63, ALogP 5.13, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)(C)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: NKVRGJWGMLNVHA-DGVDTQEHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 535.66, ALogP 6.14, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: DXUUBZLPNHDDHL-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.6, ALogP 5.45, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: DXUUBZLPNHDDHL-QXLPFXRRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.6, ALogP 5.45, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(F)(F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LHORUJHJKOSXDJ-YUQDSPFASA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.59, ALogP 5.75, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XSJRZJQMAINRKX-KGMDJONISA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.55, ALogP 3.69, HBA 8, HBD 4, PSA 165.61, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XIVOBOJQPNEUSC-UXHICEINSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.57, ALogP 3.92, HBA 8, HBD 4, PSA 165.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZJMQYSXCPARLHG-MSOLQXFVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.51, ALogP 3.14, HBA 8, HBD 4, PSA 165.61, QED 0.11
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: OBMNLLRGDUINGE-CVEARBPZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.46, ALogP 2.36, HBA 8, HBD 4, PSA 165.61, QED 0.13
Compound (SMILES): CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XLFMXEPONOVGCN-KGLIPLIRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.4, ALogP 1.58, HBA 8, HBD 4, PSA 165.61, QED 0.16
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CZDMDSMYEOVSIH-AQWUKCDYSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.55, ALogP 4.72, HBA 7, HBD 3, PSA 145.38, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: SIUKGQNAMYOCLM-FQEVSTJZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.57, ALogP 4.95, HBA 7, HBD 3, PSA 145.38, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PQVATKARQXQHPW-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 453.51, ALogP 4.17, HBA 7, HBD 3, PSA 145.38, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WRZKQHFSPIARQF-INIZCTEOSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.46, ALogP 3.39, HBA 7, HBD 3, PSA 145.38, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: MNVYCWBZLPRJPH-CZQLGGELSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FVUONKJHEPVLSM-RHVSLNNASA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CYQYYSHPNYBPLP-UHAUOVHRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.62, ALogP 4.95, HBA 7, HBD 4, PSA 148.54, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: GLHIIVPBKPMJFL-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.62, ALogP 4.05, HBA 7, HBD 5, PSA 168.41, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: IBQCLMOWIXCFEY-AXKWSIDASA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 493.62, ALogP 5.98, HBA 6, HBD 3, PSA 128.31, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)OC
InChIKey: QVEBZSGEOAIWGJ-MCNIBRDVSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.63, ALogP 4.56, HBA 9, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H](C)[C@H](N)C(=O)O
InChIKey: TUOGAVKNETYDTH-QIGMQCQMSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 537.63, ALogP 4.86, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: TUOGAVKNETYDTH-IKZNXBAASA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 537.63, ALogP 4.86, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: CININUZNJQAHLY-BUELGENWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 509.58, ALogP 4.08, HBA 8, HBD 4, PSA 165.61, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: HDZUITQPPRNQFX-VWPQPMDRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.59, ALogP 4.31, HBA 8, HBD 4, PSA 165.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: IPBQIUXFMHESEL-NSHGMRRFSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.54, ALogP 3.53, HBA 8, HBD 4, PSA 165.61, QED 0.11
Compound (SMILES): CCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PEIJVSZKYNNUKV-MOPGFXCFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: GVRQXJPLWSCEMT-QUCCMNQESA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: QGNSHRQSKZGWBU-QUCCMNQESA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: SARTXBBEXNBKJM-RTWAWAEBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 533.56, ALogP 3.2, HBA 9, HBD 4, PSA 174.84, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: UGPFSBZYXQNTFH-PKTZIBPZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: GXPNRLWGDNXGRW-VWNXMTODSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: RWKMEQNTOWIGOI-VWNXMTODSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QFYAJDRMEAIBSH-SXOMAYOGSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: WQJJSZPJURMPSD-IAPPQJPRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: IBNSOXBZKPVHNZ-IAPPQJPRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FMJWNEQNALGMKR-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 489.5, ALogP 3.45, HBA 8, HBD 3, PSA 154.61, QED 0.15
Compound (SMILES): CCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: OXBAEVIAVYNLMH-NRFANRHFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 517.56, ALogP 4.23, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: YBPJQSQZGMFTDC-QHCPKHFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: FDJQCIZKQRKPLN-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccc(CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: LSCJPEVNUYGUBE-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: RJDYAPVWZJLYAA-PKTZIBPZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 563.6, ALogP 4.96, HBA 8, HBD 3, PSA 154.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCC(F)(F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JVTWQEXFPZBCJA-QFIPXVFZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 581.59, ALogP 5.25, HBA 8, HBD 3, PSA 154.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: GEYPUJKTNAJBTR-SYVJQLTCSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 575.64, ALogP 4.37, HBA 9, HBD 4, PSA 174.84, QED 0.08
Compound (SMILES): CCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: ITLYIRMTAPOHDS-KPLVRAHFSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 519.53, ALogP 2.81, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: ZKEGUZOMPQPJEE-SYVJQLTCSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 574.65, ALogP 3.94, HBA 8, HBD 5, PSA 177.64, QED 0.09
Compound (SMILES): O=C(O)CNC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2
InChIKey: GDLHNURWPJVHBH-SECBINFHSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 364.79, ALogP 1.69, HBA 4, HBD 3, PSA 108.63, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2
InChIKey: IJOMTOSTTHHIJE-SECBINFHSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.24, ALogP 1.79, HBA 4, HBD 3, PSA 108.63, QED 0.7
Compound (SMILES): NC(=O)c1ccc(CNC(=O)Cn2c3c(c4cc(Br)ccc42)CC[C@@H](C(=O)O)C3)cc1
InChIKey: ZRHCHDUALHTTBP-OAHLLOKOSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 484.35, ALogP 3.01, HBA 4, HBD 3, PSA 114.42, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)C(=O)O
InChIKey: XUXZKDWGLJYXFH-WBMJQRKESA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 465.34, ALogP 3.21, HBA 4, HBD 3, PSA 108.63, QED 0.58
Compound (SMILES): O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: VVKCJZLVMZAHBK-DNVCBOLYSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 499.36, ALogP 3.41, HBA 4, HBD 3, PSA 108.63, QED 0.46
Compound (SMILES): O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VVKCJZLVMZAHBK-BEFAXECRSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 499.36, ALogP 3.41, HBA 4, HBD 3, PSA 108.63, QED 0.46
Compound (SMILES): CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O
InChIKey: HXFDEOSGMWWMSA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.51, ALogP 3.82, HBA 5, HBD 2, PSA 101.57, QED 0.32
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NOCc1ccccc1
InChIKey: KQODFZXYJOSWAW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.21, HBA 3, HBD 2, PSA 67.43, QED 0.47