lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1
InChIKey: SILNMLUBNWDOCT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.52, ALogP 2.47, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: WAYITSUZOXRFOB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.54, ALogP 2.86, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C2CCCCC2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBTYXQJFOTYICC-NRLBSVEQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Quiescent cell prolyl dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.59, ALogP 2.69, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc([N+](=O)[O-])cc1
InChIKey: XFDAVNQOCBIBCH-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 24330 nM (pChEMBL 4.610000133514404)
Descriptors: MW 295.36, ALogP 1.39, HBA 5, HBD 1, PSA 89.47, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(F)c(F)c1
InChIKey: LXDOKSTYSBLWAM-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 33890 nM (pChEMBL 4.46999979019165)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Cc3ccccc3O2)cc1
InChIKey: PUNPVQHDYGWYHY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.48, ALogP 4.65, HBA 5, HBD 1, PSA 77.76, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NMXQSPUYSZKXOQ-OFNKIYASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.6, ALogP 4.99, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CNCCN1C(=O)C[C@H](N)Cc1ccccc1F
InChIKey: UPKIKRGFLVMNPA-ZBFHGGJFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.41, ALogP 1.54, HBA 3, HBD 2, PSA 58.36, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1c1ccc(F)cc1)Cc1ccccc1F
InChIKey: JHBGNLJXVDSAKS-MJGOQNOKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 359.42, ALogP 2.4, HBA 3, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: GSVPLSGHPMZIOW-FWCANSBWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Quiescent cell prolyl dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.47, ALogP 2.23, HBA 4, HBD 3, PSA 112.73, QED 0.58
Compound (SMILES): CCc1cc(O)c(C(=O)CCc2ccc3c(c2)OCCO3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: NLZYYMHUDULKQF-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.51, ALogP 0.72, HBA 10, HBD 5, PSA 155.14, QED 0.33
Compound (SMILES): NC(CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: UVBMYUVYOQGJAF-PTTASYIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.54, ALogP 1.93, HBA 5, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): N=C(N)c1ccc(CN)cc1
InChIKey: CHOGNBXWAZDZBM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 149.2, ALogP 0.43, HBA 2, HBD 3, PSA 75.89, QED 0.42
Compound (SMILES): CC(C)c1cc(O)c(C(=O)CCc2ccc3c(c2)OCCO3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: WWAWOJKRCWOKJV-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 504.53, ALogP 1.28, HBA 10, HBD 5, PSA 155.14, QED 0.33
Compound (SMILES): CN1CCN(CCCn2cc(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: LSIQMRZYPCMSMW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.55, ALogP 2.76, HBA 6, HBD 2, PSA 69.61, QED 0.55
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NDZSAXNYUWXFLL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 1651 nM (pChEMBL 5.78000020980835)
Descriptors: MW 461.63, ALogP 4.53, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: BCXKWNRNWURDCY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 429.47, ALogP 4.72, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): CCCC[C@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: DUGBETFCCFJFOR-GMAHTHKFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1K9
Assay: Inhibitory concentration against rat TACE
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.56, ALogP 2.98, HBA 6, HBD 3, PSA 116.17, QED 0.38
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PRPZYVLHRCKMTI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.51, ALogP 3.98, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: HZQBMUPOYJUQAR-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 468.5, ALogP 1.85, HBA 8, HBD 5, PSA 136.68, QED 0.33
Compound (SMILES): CCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: VSDXQLNICFHYQZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.69, ALogP 5.03, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: LQTOOGHJPQIEMP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.6, ALogP 4.85, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(N)=O)S3(=O)=O)CC2)CC1
InChIKey: VCCPPOHHPHYIQZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.63, ALogP 2.72, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)c1c(O)cc(Cl)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QAJZQZIOIFEMTH-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.92, ALogP 2.19, HBA 8, HBD 5, PSA 136.68, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: QTPYRNAKLBXKNP-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 444.51, ALogP 3.75, HBA 5, HBD 3, PSA 113.18, QED 0.46
Compound (SMILES): CC[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: CUXTVWWELMBPKU-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1K9
Assay: Inhibitory concentration against rat TACE
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.5, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-JOCHJYFZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCCCCc1nn[nH]n1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: OQJWBSIHMNUSGU-RAOUYDSVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Quiescent cell prolyl dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.49, ALogP 0.73, HBA 6, HBD 3, PSA 129.89, QED 0.49
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccoc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: VAVAYLQBNLAMRO-XIKSMUEASA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.4, ALogP 0.29, HBA 9, HBD 5, PSA 149.82, QED 0.41
Compound (SMILES): O=C(NC[C@@H]1CC1c1cccc2oc(CCCCc3ccccc3)cc12)C1CC1
InChIKey: HYIAFUGLVVDXED-AJZOCDQUSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.52, ALogP 5.63, HBA 2, HBD 1, PSA 42.24, QED 0.48
Compound (SMILES): CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: SNKZGUVEFOMERT-SIKLNZKXSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.53, ALogP 5.42, HBA 2, HBD 2, PSA 54.27, QED 0.48
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccsc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: CLRQMIQNMTYMGA-XIKSMUEASA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 424.47, ALogP 0.76, HBA 9, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)c1c(O)cc(F)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XVBIDTMBHOOAMG-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.47, ALogP 1.68, HBA 8, HBD 5, PSA 136.68, QED 0.33
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIKey: KIWODJBCHRADND-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.47, ALogP 3.41, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: GMYFQAHYWIYNES-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity towards human SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 458.46, ALogP 1.44, HBA 9, HBD 5, PSA 149.82, QED 0.33
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2COc3ccccc3C2)cc1
InChIKey: YSSBWOZPOQDJSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.51, ALogP 4.9, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C)nc(/N=C(\N)NCCc2ccccc2)n1
InChIKey: FVBRWQIUJUHLKQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 269.35, ALogP 1.87, HBA 3, HBD 2, PSA 76.19, QED 0.66
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(C(C)C)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FMFDIEUZQZXVQG-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 490.55, ALogP 1.91, HBA 9, HBD 5, PSA 145.91, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CRPZBEVSSSRFRT-BVAGGSTKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 492.66, ALogP 5.91, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): CCCCCCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: XWFGDAXZUZIQCJ-DYTRJAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.53, ALogP 5.99, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(C)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: RMQQQPQAVFICPZ-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.5, ALogP 1.09, HBA 9, HBD 5, PSA 145.91, QED 0.35
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: PTFUZJCEPJKGQQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 449.58, ALogP 4.41, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(=O)OC(C)(C)C)S3(=O)=O)CC2)CC1
InChIKey: ARSNLQCMDVFQDA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.73, ALogP 4.57, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(Cl)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IWRUKKIVIXIBRH-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 482.91, ALogP 1.44, HBA 9, HBD 5, PSA 145.91, QED 0.33
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): CCCC(=O)NC[C@@H]1CC1c1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: XLDHSNMKYVDXAR-AJZOCDQUSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 389.54, ALogP 6.02, HBA 2, HBD 1, PSA 42.24, QED 0.43
Compound (SMILES): CC(C)C(=O)NC[C@@H]1CC1c1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: AHGFMBBXRSYTSB-AJZOCDQUSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 389.54, ALogP 5.87, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)c1ccccc1
InChIKey: BSRQMYCWEZBYDT-YWEHKCAJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 610.73, ALogP 4.29, HBA 6, HBD 3, PSA 126.07, QED 0.22
Compound (SMILES): CCCCCS(=O)(=O)NC1CCOC1=O
InChIKey: NLUZYZHJZKPTKC-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.3, ALogP 0.41, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: DSAFTNAGTDWVPT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.55, ALogP 3.42, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1
InChIKey: WEKZVKNLORTLQV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 303.32, ALogP 2.65, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CC[C@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: CUXTVWWELMBPKU-FPOVZHCZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1K9
Assay: Inhibitory concentration against rat TACE
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 452.5, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: KPWHSOUKRWDBAT-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1K9
Assay: Inhibitory concentration against rat TACE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZFEZJCWWCISELK-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: CKYJBUXLZYWQHH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.55, ALogP 4.49, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): CCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: IKRJTJAXZJVDAH-SAPNQHFASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 300.42, ALogP 4.43, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CCCCCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: KLEINUAKRSRGRN-LVZFUZTISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.5, ALogP 5.6, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3c(c2)OCCO3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: IINBYKILNZBSAK-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 476.48, ALogP 0.47, HBA 10, HBD 5, PSA 155.14, QED 0.36
Compound (SMILES): COC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: LHUZUUOHCWKFDO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 463.64, ALogP 3.41, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: AKUZHFVMXLJONR-PTTASYIOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Quiescent cell prolyl dipeptidase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 451.46, ALogP 3.41, HBA 3, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): CC(=O)NC[C@@H]1CC1c1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: VECIKHNMWFUKTJ-YDNXMHBPSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.49, ALogP 5.24, HBA 2, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): O=C(CCc1ccc2c(c1)OCCO2)c1c(O)cc(Cl)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LBKNLPSWXKBZPU-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 496.9, ALogP 0.81, HBA 10, HBD 5, PSA 155.14, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)NCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)NCc1cccnc1
InChIKey: AAYZJXOZLLKNGZ-DEOSSOPVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 591.71, ALogP 2.48, HBA 7, HBD 3, PSA 146.8, QED 0.2
Compound (SMILES): CCC(=O)NC[C@@H]1CC1c1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: PLUFPRHEIDTRTN-YDNXMHBPSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 375.51, ALogP 5.63, HBA 2, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): Cc1cc(O)c(C(=O)CCC2CCCCC2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: CUYNNVPLKSGDSU-MIUGBVLSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 424.49, ALogP 1.42, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): CC(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: ILDDNXWFXWQXIU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.47, ALogP 5.07, HBA 2, HBD 1, PSA 42.24, QED 0.55
Compound (SMILES): CCC(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: XBAISQCEJLBPDM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.5, ALogP 5.46, HBA 2, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)c1c(Cl)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RKVRUEAVIWWMKJ-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 472.92, ALogP 2.49, HBA 7, HBD 4, PSA 116.45, QED 0.39
Compound (SMILES): O=C(NCCCc1cccc2oc(CCCCc3ccccc3)cc12)C1CC1
InChIKey: QAMNYTNCMIAKDT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.51, ALogP 5.46, HBA 2, HBD 1, PSA 42.24, QED 0.48
Compound (SMILES): CCc1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: JVBJTLHQLXTUOY-UIKHAHSZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 482.53, ALogP 2.1, HBA 8, HBD 5, PSA 136.68, QED 0.31
Compound (SMILES): CCNC(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: JRWLPMZKOAKSJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.52, ALogP 5.25, HBA 2, HBD 2, PSA 54.27, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: RGJSRHUWUYIHPA-QPPBQGQZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 464.61, ALogP 5.27, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@H](N)COP(=O)(O)O)nc2c1.COC(=O)C(F)(F)F
InChIKey: ZAIVJJHPTWFKCF-PFEQFJNWSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.45
Compound (SMILES): CN(C)CCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: QJNCQEBQJXYHQL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 2157 nM (pChEMBL 5.670000076293945)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Quiescent cell prolyl dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QOSKKFYKYCGCSX-QZYAWNFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 571.54, ALogP 3.44, HBA 5, HBD 3, PSA 121.96, QED 0.22
Compound (SMILES): CC(C)C(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: NMPUABCQTOQJFP-NRFANRHFSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 404.55, ALogP 5.35, HBA 3, HBD 1, PSA 45.48, QED 0.51
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: KQRZITBORCRPLP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 531.69, ALogP 4.11, HBA 8, HBD 1, PSA 90.11, QED 0.28
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\Cc4ccc(C(C)C)cc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: KCMCGEICEBJKKM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 584.77, ALogP 4.77, HBA 8, HBD 1, PSA 102.14, QED 0.12
Compound (SMILES): CCCC1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1
InChIKey: TXWCNUHPGIFTBI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 377.55, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CC(C)CCC(C)N1CCC(N2c3ccccc3NS2(=O)=O)CC1
InChIKey: GIENZHUKUHPSKJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.52, ALogP 3.45, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Cc1cccc(NC2=C(c3cn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: FNZFLGLGSOANLF-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 3455 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.5, ALogP 3.38, HBA 5, HBD 2, PSA 66.37, QED 0.59
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccncc4)CC3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: UFHXBIRJFNKOQK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 545.71, ALogP 4.5, HBA 8, HBD 1, PSA 90.11, QED 0.19
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(Cl)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: BJEOSUUCUHNCLB-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 466.91, ALogP 1.73, HBA 8, HBD 4, PSA 125.68, QED 0.41
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCNS(C)(=O)=O)S3(=O)=O)CC2)CC1
InChIKey: UWSDSRWIVNZAJR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.74, ALogP 2.78, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): CCCC(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: MJMKBQJFOJZMIB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.53, ALogP 5.85, HBA 2, HBD 1, PSA 42.24, QED 0.43
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)COP(=O)(O)O)nc2c1.COC(=O)C(F)(F)F
InChIKey: ZAIVJJHPTWFKCF-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.45
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: NIJOQZMKKASVRL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 377.53, ALogP 5.7, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): CCCC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: HUDOCBRYIALMOR-NRFANRHFSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 404.55, ALogP 5.49, HBA 3, HBD 1, PSA 45.48, QED 0.48
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(N)cc(C)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JSFDGGQKOKTSOU-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 13520 nM (pChEMBL 4.869999885559082)
Descriptors: MW 461.51, ALogP 0.97, HBA 9, HBD 5, PSA 151.7, QED 0.27
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: PPDCAWVGWRJLLP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 3363 nM (pChEMBL 5.46999979019165)
Descriptors: MW 389.57, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CN(C)CCCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: MSNOCQJQPHZTLQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 2232 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.53, ALogP 3.85, HBA 5, HBD 2, PSA 66.37, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ccccc23)=C1Nc1ccccc1
InChIKey: APGXSWCOZAHJDR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 361.4, ALogP 2.5, HBA 5, HBD 3, PSA 83.36, QED 0.59
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1
InChIKey: UWRRUNGWGYWTLN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 3067 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.55, ALogP 3.84, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCO)S3(=O)=O)CC2)CC1
InChIKey: AEXLHDOOHWXDNZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.63, ALogP 3.22, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): O=C(CCc1ccc2c(c1)OCCO2)c1c(Cl)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RTCQWPDTJIXOFG-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 480.9, ALogP 1.11, HBA 9, HBD 4, PSA 134.91, QED 0.43
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@H](N)CO)nc2c1.O=C(O)C(F)(F)F
InChIKey: GIBZFRITHKQAQN-PFEQFJNWSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 289.42, ALogP 3.46, HBA 3, HBD 3, PSA 74.93, QED 0.62
Compound (SMILES): Cc1cc(N)c(C(=O)CCc2ccc3c(c2)OCCO3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: KPTNFLTZJSDNHO-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 16150 nM (pChEMBL 4.789999961853027)
Descriptors: MW 475.49, ALogP 0.34, HBA 10, HBD 5, PSA 160.93, QED 0.28
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: HBVGJIDEXACOHV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.58, ALogP 4.17, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: ZPTOWOYNLSHOIH-FQEVSTJZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.5, ALogP 4.71, HBA 3, HBD 1, PSA 45.48, QED 0.61
Compound (SMILES): CCC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: DBRWICDHKUHROE-FQEVSTJZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.53, ALogP 5.1, HBA 3, HBD 1, PSA 45.48, QED 0.54
Compound (SMILES): CN(C)CCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: AINIRABQPWWMRI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.47, ALogP 3.07, HBA 5, HBD 2, PSA 66.37, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)[C@@H](C)O)nc2c1.O=C(O)C(F)(F)F
InChIKey: FDQKRKGHAWJRIM-YNDBEVAQSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 303.45, ALogP 3.85, HBA 3, HBD 3, PSA 74.93, QED 0.62
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1
InChIKey: PZTNEHOTRRRWBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 369.49, ALogP 2.8, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: DJOPZHXRTIWCKX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 383.52, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CN(C)CCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: XULMLPZWWAPYHV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.5, ALogP 3.46, HBA 5, HBD 2, PSA 66.37, QED 0.45
Compound (SMILES): O=C(N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1)C1CC1
InChIKey: CZEDTICJPZBTEN-NRFANRHFSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.54, ALogP 5.1, HBA 3, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): CN(C)CCCn1cc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c2ccccc21
InChIKey: DPTJTWOSTGZPKA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 422.92, ALogP 3.73, HBA 5, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1
InChIKey: DLVOUZKERQBUTP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.62, ALogP 3.76, HBA 4, HBD 0, PSA 67.65, QED 0.68
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1
InChIKey: OOSKJUCSXNQQLG-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: STJLVIZIMKQOFN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 363.53, ALogP 3.74, HBA 3, HBD 1, PSA 52.65, QED 0.87