lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cncnc2)CC1
InChIKey: LCCVAFNHKYZRIL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): COc1ncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)cn1
InChIKey: FLORMQPGMJTURD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 348.4, ALogP 2.55, HBA 5, HBD 1, PSA 64.27, QED 0.9
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cnc(O)nc2)CC1
InChIKey: ZSYKEZDVVNCGSQ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 334.37, ALogP 2.25, HBA 5, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): COC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: ULGNQMQAXLOXHB-PKUWUEBNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 380.48, ALogP 3.28, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(C2CCCC(C(=O)O)C2)CC1
InChIKey: OUYYJIKUXWSIGZ-ITXXBFQVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 366.45, ALogP 3.19, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): NC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: OASXAPUIZDEBLF-ITXXBFQVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: WXRJQYAAIDCOMB-MOXWOTFGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 538.53, ALogP 3.63, HBA 6, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1
InChIKey: FYWLTAKAPWAJKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of PGF synthase in IL1-beta treated human A549 cell microsome assessed as inhibition of PGF2alpha production after 1 min in presence of 50% FBS
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: CODRFCXJZNEDOM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of PGF synthase in IL1-beta treated human A549 cell microsome assessed as inhibition of PGF2alpha production after 1 min in presence of 50% FBS
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: POYHWBMEXFMZBF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of PGF synthase in IL1-beta treated human A549 cell microsome assessed as inhibition of PGF2alpha production after 1 min in presence of 50% FBS
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 551.61, ALogP 7.02, HBA 2, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccncc2)c1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIKey: OVMCDUWMLQPNBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of PGF synthase in IL1-beta treated human A549 cell microsome assessed as inhibition of PGF2alpha production after 1 min in presence of 50% FBS
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: LSEXYAQECWMUPY-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of human PKD3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.51, ALogP 3.92, HBA 6, HBD 2, PSA 100.18, QED 0.59
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KLCHUAUMSZUJEX-KXBFYZLASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.51, ALogP 1.62, HBA 7, HBD 1, PSA 106.94, QED 0.34
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BGUXTVRZPYKBBN-KXBFYZLASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 549.45, ALogP 3.64, HBA 7, HBD 1, PSA 112.93, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: MEGFCBVTRXVKDO-KKSFZXQISA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.54, ALogP 2.01, HBA 7, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KFGJNQLPIZMSFB-XDHUDOTRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 595.06, ALogP 5.06, HBA 6, HBD 1, PSA 103.7, QED 0.17
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: UDTXDKDGZMYOBK-DFBJGRDBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 541.09, ALogP 4.35, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: AFXZHRNVMMQHOL-XDHUDOTRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 589.5, ALogP 4.29, HBA 6, HBD 1, PSA 103.7, QED 0.24
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(F)ccc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JAPLGNWCNXCEJT-XDHUDOTRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 545.05, ALogP 4.18, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JGAIDLBSMBNOAG-XDHUDOTRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 578.6, ALogP 4.55, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: IXKRFERDVUXQLW-DFBJGRDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 524.63, ALogP 3.84, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: AYZCFZMCYDMFMY-DFBJGRDBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 574.64, ALogP 4.72, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2C2CC2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: HUWMGZNULSXXSW-PPHZAIPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 600.68, ALogP 5.29, HBA 6, HBD 1, PSA 103.7, QED 0.15
Compound (SMILES): Cc1ccc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: NYJKRUFCTNREQN-LVXARBLLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 520.67, ALogP 4.01, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c(C)cn1
InChIKey: SOTNGZPOQMJOPI-BVZFJXPGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: PQEGPXRQOCZFEH-DFBJGRDBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: YAQNYFRHXMKRGE-HJPURHCSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 527.69, ALogP 3.46, HBA 8, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)cn1
InChIKey: ICCQWMPCYVXIPA-DFBJGRDBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: WTIUPHRWVGHPRH-HJPURHCSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 596.05, ALogP 4.46, HBA 7, HBD 1, PSA 116.59, QED 0.18
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: SVXOKXGEZUGFFS-UUOWRZLLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 575.63, ALogP 4.11, HBA 7, HBD 1, PSA 116.59, QED 0.19
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(S(C)(=O)=O)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BWHNAQMOABQLDB-BVZFJXPGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 605.15, ALogP 3.45, HBA 8, HBD 1, PSA 137.84, QED 0.22
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)n(C)n1
InChIKey: PDHFGTGPEOIGCF-SBUREZEXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 510.64, ALogP 2.43, HBA 8, HBD 1, PSA 121.52, QED 0.28
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: FSXHELJSQFRYHW-NBFOKTCDSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: FSXHELJSQFRYHW-WVQRXBFSSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: PJAVYAJQOLCAOO-RUINGEJQSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 400.52, ALogP 1.15, HBA 5, HBD 2, PSA 123.4, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: PJAVYAJQOLCAOO-LRHAYUFXSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 400.52, ALogP 1.15, HBA 5, HBD 2, PSA 123.4, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: BGDPHHMFGCHIEB-IBYPIGCZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.55, ALogP 1.19, HBA 5, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: BGDPHHMFGCHIEB-XPKAQORNSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.55, ALogP 1.19, HBA 5, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIKey: ACAYLVCPBSTIHV-NBFOKTCDSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIKey: ACAYLVCPBSTIHV-WVQRXBFSSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C
InChIKey: VUWSFOHOCYLFCT-CMRZQDLTSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.53, ALogP -0.25, HBA 8, HBD 1, PSA 141.55, QED 0.73
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@]12CCC(CC1=O)C2(C)C
InChIKey: VUWSFOHOCYLFCT-XLJWCVSWSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.53, ALogP -0.25, HBA 8, HBD 1, PSA 141.55, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: WGTQOPKMWHLPHY-OZWXPUTRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in african green monkey COS7 cells after 60 mins by fluorescence plate reader
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](N)[C@@H](N4CCCCC4=O)C3)ncn2)cn1
InChIKey: WFQMLNDMSHISPI-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.44, ALogP 1.08, HBA 7, HBD 1, PSA 97.47, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O
InChIKey: SMUMZRSAMBQLRE-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.42, ALogP 1.07, HBA 6, HBD 1, PSA 88.24, QED 0.9
Compound (SMILES): N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIKey: UOCHFMVPMIYRHJ-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 403.38, ALogP 0.49, HBA 7, HBD 1, PSA 91.48, QED 0.73
Compound (SMILES): Cc1c(C(=O)N=C(N)N)ncn1Cc1ccc(Cl)cc1
InChIKey: MBFRJCJPZMFFMU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 assessed as formation of deuterated oleoylCoA by HTMS assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 291.74, ALogP 1.31, HBA 3, HBD 2, PSA 99.29, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2ccn(C)n2)ncn1Cc1cccc(C(F)(F)F)c1
InChIKey: DUTKICDSXNUMBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.34, ALogP 3.24, HBA 5, HBD 1, PSA 64.74, QED 0.77
Compound (SMILES): CC(=O)c1nccc2c1[nH]c1ccccc12
InChIKey: NXZSUJKPVSDFNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@H](O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: ASRCGMNGONCIBU-WSBRVHRESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 388.5, ALogP 4.1, HBA 5, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: YOVCMWYBBMXELB-VEUFKTSSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.52, ALogP 4.92, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): C=C(CCC1CCCCC1)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: XXGWIUHKOOBSSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.44, ALogP 4.04, HBA 4, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): C=C(CC/C=C(\C)CCC=C(C)C)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: WQEXSQPMWIFHOZ-MHWRWJLKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.15, HBA 4, HBD 3, PSA 77.76, QED 0.39
Compound (SMILES): C=C(C)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: DDYFCULPQUTRIA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 1.7, HBA 4, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): C=C(CCc1c(C)cccc1C)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: UDTFJWUWPLROGX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 3.93, HBA 4, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): C=C(CCC12CC3CC(CC(C3)C1)C2)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: JRRAIKOQVWYEFJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 4.67, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): Cc1cc(O)c(CC(O)C(C)CC[C@H]2[C@@H](C)CCCC2(C)C)c(O)c1C=O
InChIKey: VMKISOBQXVKOEY-RLQQDGNTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.54, ALogP 5, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(=O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: ZDEDZFRJQXNDJU-LIRRHRJNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.13, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): Cc1cc(O)c2c(c1C=O)OCC(CC[C@H]1[C@@H](C)CCCC1(C)C)=CC2
InChIKey: WMYGPGWEPCFRQM-YWZLYKJASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.51, ALogP 5.62, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(O)Cc1c(OC)cc(C)c(C=O)c1O
InChIKey: YBMICEMJFVKQDC-XABNSEFBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.55, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)C(O)Cc1c(O)cc(C)cc1O
InChIKey: XPOIWYNJBIPBTC-FKWHQFCNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.49, ALogP 4.29, HBA 4, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(O)Cc1c(O)cc(C)cc1O
InChIKey: DNUHBEUBUMMJJB-SIYBWXAISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.51, ALogP 5.11, HBA 3, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ISSQILKWQLKUBS-LQWITFIISA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 882.08, ALogP -0.07, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RVNVTUCFXUQQDJ-ZTTXAYQISA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 829.96, ALogP -2.66, HBA 10, HBD 12, PSA 325.84, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: TWTJAEFHTNZZOT-NQIGCGBXSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 3012.43
Compound (SMILES): CC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GUTACSUAVHYKRB-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 900.05, ALogP -1.84, HBA 10, HBD 12, PSA 328.92, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LSRUOTXCAFYCOJ-LQWITFIISA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 920.04, ALogP -1.57, HBA 10, HBD 12, PSA 328.92, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KGXUUMWPGXSHMV-MQDBWYGVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 950.07, ALogP -1.08, HBA 11, HBD 12, PSA 338.15, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FWGGWXSJJJROJY-YPZZCOPESA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 978.16, ALogP -0.67, HBA 10, HBD 12, PSA 328.92, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)c1ccco1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SGHOQWFLPPQZOT-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 910, ALogP -1.98, HBA 11, HBD 12, PSA 342.06, QED 0.02
Compound (SMILES): CN(C)C(=NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C
InChIKey: LYQBEHIYIHUDGI-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 857.03, ALogP -1.64, HBA 9, HBD 10, PSA 289.56, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WMHJWVACQAWJHH-MQDBWYGVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 952.06, ALogP -1.51, HBA 10, HBD 12, PSA 328.92, QED 0.02
Compound (SMILES): O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1
InChIKey: SEPHEVMRHYRRLS-GHXNOFRVSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 286.72, ALogP 2.93, HBA 2, HBD 2, PSA 61.96, QED 0.52
Compound (SMILES): O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cnc[nH]1
InChIKey: QNMQWPKCKDFOCO-WCIBSUBMSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 287.71, ALogP 2.32, HBA 3, HBD 2, PSA 74.85, QED 0.52
Compound (SMILES): Cc1nc[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)CCl)cc21
InChIKey: VIRXUWUAZFKQHO-WZUFQYTHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 301.73, ALogP 2.63, HBA 3, HBD 2, PSA 74.85, QED 0.52
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)Nc3ccc(C(=O)CCl)cc32)[nH]1
InChIKey: YRILYOCSQCFEQY-GHXNOFRVSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.79, ALogP 3.19, HBA 3, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)N(C)c3ccc(C(=O)CCl)cc32)[nH]1.Cl
InChIKey: PWNZGIMLTAADEG-MGAWDJABSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.81, ALogP 3.22, HBA 3, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)Nc3ccc(C(C)=O)cc32)[nH]1
InChIKey: FXNNXPZDNVYJBC-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.34, ALogP 2.98, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: KWJAATQOHSNKKF-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 C22V mutant using [gamma-32P] ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.28, ALogP 2.08, HBA 2, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: IMKRRDCNKBSOFS-SDQBBNPISA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 278.27, ALogP 1.47, HBA 3, HBD 3, PSA 86.88, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: YNNDMPDXHLCLFI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: OLFHWLBNRYMRHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)cc1
InChIKey: OMYNTAVJGIMZEG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: BUKMKYKVQNZQIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: UNFFXYYRKZXWTB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: GILABDHBGLUSKX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: OUJHBERYAUVLTC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)c1
InChIKey: SUFPUHQDHNFGBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c1
InChIKey: VSHYUOKXZPCJBR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)c1
InChIKey: BKBCRSVWCIXPKU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)c1
InChIKey: HMPLJYASSILSDF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIKey: LAOXQBJHKSGGMY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: SYRGMMJIEWOFNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc([N+](=O)[O-])c23)n1
InChIKey: ROBXRDUFZLGKKE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)n1
InChIKey: LKDORBUSAGMDHR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIKey: YBRPAXPNKCZYHM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: MJQJDUKJKFUMEI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccccc23)n1
InChIKey: HVRWKGMEVRIHCH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 336.14, ALogP 2.81, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc(N)c23)n1
InChIKey: CMFHDFQKVONYPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ccc2[nH]cc(-c3nc(N)ncc3I)c2c1
InChIKey: BKUUPSPVSDKWTK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ccc2c(-c3nc(N)ncc3I)c[nH]c2c1
InChIKey: AIBYTTZDYVGOSH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c(N)cccc23)n1
InChIKey: DYYPBYQGMZIFTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZBSAAMDSCGKHSJ-PKAIDYEGSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 799.93, ALogP -2.02, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WHWVVIPXAAPUMD-LYWJTYPKSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]26RFa from human GPR103 expressed in HEK293 cells incubated for 1 h by gamma counter based method
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 2832.18