lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: PTFUZJCEPJKGQQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 7114 nM (pChEMBL 5.150000095367432)
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: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.73, ALogP 4.57, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: CQVZTBZUFKKUCO-LCOAMIHASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.53, ALogP 2.11, HBA 5, HBD 2, PSA 101.73, QED 0.56
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.54, ALogP 5.87, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): CNC(=O)NCCCC[C@H](NC(=O)OCC1(Cc2c(F)cccc2F)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: PHOYZFBMOQWHOV-NLFFAJNJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 572.65, ALogP 4.32, HBA 5, HBD 4, PSA 125.63, QED 0.2
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 235.3, ALogP 0.41, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)NC1CCOC1=O
InChIKey: GSTUTQUVYFZLFS-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 221.28, ALogP 0.02, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: DSAFTNAGTDWVPT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
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 1
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.32, ALogP 2.65, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CN(C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O)c1ccccc1
InChIKey: OWXLNPQDZKOGNB-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 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 317.35, ALogP 2.67, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(OCC(=O)O)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: CAADORAOGIDGDO-ATZNIPBWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 457.5, ALogP 1.86, HBA 5, HBD 3, PSA 121.96, QED 0.5
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): CN1CCN(c2nc3ncccc3cc2C#N)CC1
InChIKey: ATHNGYYGFQBDIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition of 5HT-induced contraction
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.31, ALogP 1.25, HBA 5, HBD 0, PSA 56.05, QED 0.77
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: CKYJBUXLZYWQHH-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 419.55, ALogP 4.49, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(Cl)c1
InChIKey: HZABYKIBHSBGPH-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.77, ALogP 3.3, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): COc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: PIXFHJDLMZCCNO-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 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.35, ALogP 2.66, HBA 4, HBD 3, PSA 83.22, QED 0.64
Compound (SMILES): CCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: IKRJTJAXZJVDAH-SAPNQHFASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: 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 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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 375.51, ALogP 5.63, HBA 2, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1NCc1ccccc1
InChIKey: YFSPSGDQLALUGO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 2.33, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCCCCc1c[nH]cn1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: NUGRHFYYTLUJEA-FWCANSBWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.51, ALogP 1.94, HBA 4, HBD 3, PSA 104.11, QED 0.52
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.49, ALogP 1.42, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1NC1CCCCC1
InChIKey: FMRHTPSNQQUHLD-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 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 309.37, ALogP 2.46, HBA 3, HBD 3, PSA 73.99, QED 0.76
Compound (SMILES): CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.92, ALogP 2.49, HBA 7, HBD 4, PSA 116.45, QED 0.39
Compound (SMILES): O=C1OCCC1NS(=O)(=O)CCc1ccccc1
InChIKey: PWOYPKXAFMTVTA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 269.32, ALogP 0.46, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): CCCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: BQYCJNMKKVEGDW-URQLUMDHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.58, ALogP 3.03, HBA 5, HBD 3, PSA 121.96, QED 0.41
Compound (SMILES): CC(C)C(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: RNLZYRNCWFRBDG-HEJWYLFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 499.58, ALogP 2.88, HBA 5, HBD 3, PSA 121.96, QED 0.44
Compound (SMILES): CCCCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: KUUSHVZOFLAEFG-HEWCZZINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 513.61, ALogP 3.42, HBA 5, HBD 3, PSA 121.96, QED 0.38
Compound (SMILES): O=C(NCCCc1cccc2oc(CCCCc3ccccc3)cc12)C1CC1
InChIKey: QAMNYTNCMIAKDT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 10 nM (pChEMBL 8)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: ABKPBUQLVHJUBF-OQICONIUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 387.48, ALogP 1.9, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: RNLZYRNCWFRBDG-GIGLKAPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 499.58, ALogP 2.88, HBA 5, HBD 3, PSA 121.96, QED 0.44
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: VKDXUHIWHPDIPS-ZWBHHKAYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.59, ALogP 2.74, HBA 5, HBD 3, PSA 121.96, QED 0.45
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
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)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: ZIUMIKSUGCGBSI-DPOSHTRYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 535.56, ALogP 3.16, HBA 5, HBD 3, PSA 121.96, QED 0.38
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of Dipeptidylpeptidase IX
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.54, ALogP 3.44, HBA 5, HBD 3, PSA 121.96, QED 0.22
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccc(C(F)(F)F)cc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: HJKNNRQRFWZXQU-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 567.58, ALogP 3.9, HBA 5, HBD 3, PSA 121.96, QED 0.35
Compound (SMILES): CC(C)C(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: NMPUABCQTOQJFP-NRFANRHFSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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 with 45% human plasma
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 with 45% human plasma
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 5102 nM (pChEMBL 5.289999961853027)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 3592 nM (pChEMBL 5.449999809265137)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
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 with 45% human plasma
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 545.71, ALogP 4.5, HBA 8, HBD 1, PSA 90.11, QED 0.19
Compound (SMILES): Nc1ccc2cccc(OCC3CCC3)c2n1
InChIKey: LOSCSSHHWRUJGD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 228.29, ALogP 3, HBA 3, HBD 1, PSA 48.14, QED 0.88
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
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: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.74, ALogP 2.78, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KGBCTERAMKEVON-OFNKIYASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.58, ALogP 4.88, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: IKBFYQWMHQLHFD-CVAVOEAXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.53, ALogP 2.24, HBA 5, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): CCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: AZVFYZWJRYBEMS-NRQRHMLOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.56, ALogP 2.64, HBA 5, HBD 3, PSA 121.96, QED 0.45
Compound (SMILES): CCCC(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: MJMKBQJFOJZMIB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 497.45
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(C(=O)O)c1)C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: FNOOAGOCNMEBGK-OQICONIUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 387.48, ALogP 1.9, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: NIJOQZMKKASVRL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 377.53, ALogP 5.7, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C(F)(F)F)c1
InChIKey: XFYWEUWLOVVBSJ-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 371.32, ALogP 3.67, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: IKBFYQWMHQLHFD-SJEKJLNMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.53, ALogP 2.24, HBA 5, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: RNLZYRNCWFRBDG-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.58, ALogP 2.88, HBA 5, HBD 3, PSA 121.96, QED 0.44
Compound (SMILES): CCCC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: HUDOCBRYIALMOR-NRFANRHFSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.51, ALogP 0.97, HBA 9, HBD 5, PSA 151.7, QED 0.27
Compound (SMILES): CC(C)c1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: RLWWZIIPVNAUAE-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 = 2863 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.4, ALogP 3.77, HBA 3, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: PPDCAWVGWRJLLP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
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: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.9, ALogP 1.11, HBA 9, HBD 4, PSA 134.91, QED 0.43
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: LOYMJBJWIDFKAB-KNQAVFIVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.57, ALogP 4.74, HBA 4, HBD 2, PSA 84.5, QED 0.5
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 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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.42, ALogP 3.46, HBA 3, HBD 3, PSA 74.93, QED 0.62
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1C(=O)O)C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: AZQGCMKSZNFDNJ-OQICONIUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.48, ALogP 1.9, HBA 4, HBD 3, PSA 112.73, QED 0.69
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 9535 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.58, ALogP 4.17, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): C[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2ccccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: IKBFYQWMHQLHFD-KPFSJLIISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.53, ALogP 2.24, HBA 5, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: ZPTOWOYNLSHOIH-FQEVSTJZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.5, ALogP 4.71, HBA 3, HBD 1, PSA 45.48, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OC(CC)(CC)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: FJQZYSBKOQMBLL-QPPBQGQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.62, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): CCC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: DBRWICDHKUHROE-FQEVSTJZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 303.45, ALogP 3.85, HBA 3, HBD 3, PSA 74.93, QED 0.62
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1C(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: UGCVWPMPEPPCNW-PTTASYIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.49, ALogP 1.95, HBA 4, HBD 3, PSA 112.73, QED 0.62
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(F)c(C(F)(F)F)cc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: ICZQIWTUQOVZSS-DPOSHTRYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 585.57, ALogP 4.04, HBA 5, HBD 3, PSA 121.96, QED 0.34
Compound (SMILES): Cc1ccc(F)cc1CC(N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@@H](C(=O)O)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: JCHGICHVSIWMJQ-JUMVGSICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513.61, ALogP 3.19, 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)Cc2ccc(F)cc2Cl)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: LOKNRYWENPXQCX-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.03, ALogP 3.53, HBA 5, HBD 3, PSA 121.96, QED 0.41
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(Cl)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QJPURTKLENWAOS-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.03, ALogP 3.53, HBA 5, HBD 3, PSA 121.96, QED 0.41
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(C(F)(F)F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: SPDZRLLKPCWWJP-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 567.58, ALogP 3.9, HBA 5, HBD 3, PSA 121.96, QED 0.35
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cccc(OC(F)(F)F)c2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: ZKWUIULNWFSOOU-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 565.59, ALogP 3.64, HBA 6, HBD 3, PSA 131.19, QED 0.36
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1
InChIKey: PZTNEHOTRRRWBW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 5670 nM (pChEMBL 5.25)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 3454 nM (pChEMBL 5.460000038146973)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.5, ALogP 3.46, HBA 5, HBD 2, PSA 66.37, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=N)Nc2nc(C)cc(C)n2)cc1
InChIKey: BVHXEVOLFSFPCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.38, ALogP 2.28, HBA 4, HBD 3, PSA 82.92, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1)C1CC1
InChIKey: CZEDTICJPZBTEN-NRFANRHFSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 2297 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.53, ALogP 3.74, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PVMVBLLHMPCZOJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 407.54, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)CO)nc2c1.O=C(O)C(F)(F)F
InChIKey: GIBZFRITHKQAQN-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 289.42, ALogP 3.46, HBA 3, HBD 3, PSA 74.93, QED 0.62
Compound (SMILES): CCCCCCS(=O)(=O)NC1CCOC1=O
InChIKey: AKSMNFISRCQYKN-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 249.33, ALogP 0.8, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): Cc1cc(N)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: WKPBVEUJSMWTPM-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.52, ALogP 1.72, HBA 8, HBD 5, PSA 142.47, QED 0.26