lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: UXAPIXAFOMKKMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 610.97, ALogP 7.26, HBA 4, HBD 2, PSA 79.26, QED 0.24
Compound (SMILES): CCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: RLHQKQWKXVSGCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 625, ALogP 7.65, HBA 4, HBD 2, PSA 79.26, QED 0.22
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)NC3CCCCC3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IMJWGDSFRDJYJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 665.06, ALogP 8.57, HBA 4, HBD 2, PSA 79.26, QED 0.22
Compound (SMILES): CCCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: JCPZZONKEINJSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 639.03, ALogP 8.04, HBA 4, HBD 2, PSA 79.26, QED 0.19
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BCTWRAPWASCHFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 563.91, ALogP 6.94, HBA 5, HBD 1, PSA 76.46, QED 0.37
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: GDQHBBSZCMGKIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 505.83, ALogP 5.55, HBA 4, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LWCGZHHGJNYEBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 562.93, ALogP 6.51, HBA 4, HBD 2, PSA 79.26, QED 0.38
Compound (SMILES): CCNC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: PKDROOQJJGDUHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 534.88, ALogP 5.73, HBA 4, HBD 2, PSA 79.26, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)NC(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DRJXFKKXQMFPPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.4
Compound (SMILES): CCCNC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: XOJTWWNRQDBUJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CCCCNC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: MWFFFBODZBCIIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 562.93, ALogP 6.51, HBA 4, HBD 2, PSA 79.26, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: RNTZWPBPSNRYNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 535.86, ALogP 6.16, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: ZJGAKXDZOHTVIW-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.83, ALogP 5.55, HBA 4, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Cc1c(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VNILIMBZHPQFHO-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 541.89, ALogP 4.96, HBA 5, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: LBMGZTODNZDURL-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.48, ALogP 3.17, HBA 5, HBD 3, PSA 100.55, QED 0.47
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1
InChIKey: WYPGVVZBOCXSCK-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.93, ALogP 3.82, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1
InChIKey: QJPJMPQXWLLPPI-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1
InChIKey: NNGZKLHXGWZBQW-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1
InChIKey: JVAQDGLFINTCRG-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 467.5, ALogP 3.32, HBA 6, HBD 3, PSA 109.78, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1
InChIKey: MAQNBVXADCFFPW-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 451.5, ALogP 3.62, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O
InChIKey: FEOYKJVLQOYKSD-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.53, ALogP 3.87, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(=O)O)cc2)n1
InChIKey: PXLVREINRJDXEF-DEOSSOPVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.54, ALogP 4.19, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1
InChIKey: TWZMXULIICKEJC-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.54, ALogP 3.79, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1
InChIKey: CJYMQDSGVRJJGX-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.56, ALogP 4.1, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: BPTWIXQUGNKCHT-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.37, ALogP 4.48, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1
InChIKey: WORXKOOYMZPIGP-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3sccc3Cl)C(=O)O)cc2)n1
InChIKey: DEASIAFXABQVBE-SFHVURJKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.95, ALogP 3.89, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1
InChIKey: SXOHFYRRZAGKRM-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.48, ALogP 2.78, HBA 7, HBD 3, PSA 126.58, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(=O)O)cc2)n1
InChIKey: CDROWTZQLMBXDQ-IVXJCAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.56, ALogP 3.68, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1
InChIKey: XOCIVSKNARLKGI-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.56, ALogP 3.83, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: BDFHRUNNBXEXIG-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.34, ALogP 4.31, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: ACAKBZZHDIANCL-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 488.37, ALogP 4.7, HBA 5, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Cl)ccc1O
InChIKey: GVKYSLWFMZCXBQ-SOFGYWHQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: WGKASIDCKLLXKI-XBXARRHUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(C)c1-c1ccc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C(=O)N1CCc2ccccc2C1
InChIKey: SQKBIYZZVFKIBL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 698.8, ALogP 6.49, HBA 8, HBD 1, PSA 127.67, QED 0.18
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccccc1
InChIKey: NWYKBWSETYTYAF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 740.88, ALogP 7.53, HBA 8, HBD 1, PSA 127.67, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)O)nn1-c1ccccc1
InChIKey: VKKZCFYKPPJCNK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 712.83, ALogP 7.05, HBA 7, HBD 2, PSA 138.67, QED 0.16
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccccc1
InChIKey: RLLKIYLOOUKLCV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 698.85, ALogP 6.84, HBA 7, HBD 2, PSA 121.6, QED 0.16
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(OC)cc1
InChIKey: LXEFJXDOHVKZOT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 770.91, ALogP 7.54, HBA 9, HBD 1, PSA 136.9, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1cccc(Oc2ccccc2)c1
InChIKey: HJGNMXGROPZMKN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 832.98, ALogP 9.32, HBA 9, HBD 1, PSA 136.9, QED 0.11
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(Oc2ccccc2)cc1
InChIKey: JDUHGNNEPMBJAM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 832.98, ALogP 9.32, HBA 9, HBD 1, PSA 136.9, QED 0.11
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2ccccc2)cc1
InChIKey: ZMFGHKJAPHRRCA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 790.94, ALogP 8.64, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: VLCLFVRSRJNFQT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 825.39, ALogP 9.29, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: QOUADNPHSDBWJF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 825.39, ALogP 9.29, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCOc1ccc(-n2nc(CO)c(-c3ccc(C(=O)NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)N3CCc4ccccc4C3)c2CCCC)cc1
InChIKey: FJOMZTDYEFCKDG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 770.95, ALogP 8.02, HBA 8, HBD 2, PSA 130.83, QED 0.11
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(-c2ccccc2)cc1
InChIKey: RMLVBMYFPSXMHI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 774.94, ALogP 8.51, HBA 7, HBD 2, PSA 121.6, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(CCO)cc1
InChIKey: JETFGVBOZMHEJM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 742.9, ALogP 6.38, HBA 8, HBD 3, PSA 141.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(CCCO)cc1
InChIKey: JMLLUWAAJXMKFJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 756.92, ALogP 6.77, HBA 8, HBD 3, PSA 141.83, QED 0.12
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1cccc(CO)c1
InChIKey: FLHIZQWCAQPAES-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 728.87, ALogP 6.34, HBA 8, HBD 3, PSA 141.83, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(CO)nn1-c1ccccc1
InChIKey: UIOTZORIYDPUIO-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 728.87, ALogP 6.21, HBA 8, HBD 3, PSA 141.83, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(CO)nn1-c1ccccc1
InChIKey: AKIMJOMQRWMVBK-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 727.89, ALogP 6.17, HBA 8, HBD 3, PSA 147.62, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)CC[Si](C)(C)C)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccccc1
InChIKey: KDMMHDWLRNJPDK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 672.92
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)CC)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: NTIZEUIQCJBZAQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 727.28, ALogP 7.1, HBA 8, HBD 2, PSA 130.83, QED 0.14
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)c1ccc(-c2c(CO)nn(-c3ccc(Oc4cccc(Cl)c4)cc3)c2CCCC)c(C(=O)N2CCc3ccccc3C2)c1
InChIKey: AYZJLANKCMLFJB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 769.36, ALogP 8.27, HBA 8, HBD 2, PSA 130.83, QED 0.1
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: GHXNXYHORDOYDQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 859.83, ALogP 9.94, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: RYKMGJGBPTWFIA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 675.85, ALogP 7.02, HBA 7, HBD 1, PSA 112.57, QED 0.15
Compound (SMILES): CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: DPLYNHHHBSLGPI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 710.3, ALogP 7.67, HBA 7, HBD 1, PSA 112.57, QED 0.14
Compound (SMILES): O=C(N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O)c1ncccc1O
InChIKey: ATHOTSVECZJAJD-INIZCTEOSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 382.44, ALogP 3.06, HBA 5, HBD 3, PSA 99.52, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1ccc2ccccc2n1
InChIKey: HCIAAULRYYHQQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2810000 nM (pChEMBL 2.549999952316284)
Descriptors: MW 230.22, ALogP 1.05, HBA 3, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): CCCNC(=O)N1CCC[C@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: AJCJVUCTNUGNEE-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC[C@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: NRZTVYWLTFVBLE-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 535.86, ALogP 6.16, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XTGHTODIMMNNHA-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 563.91, ALogP 6.94, HBA 5, HBD 1, PSA 76.46, QED 0.37
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VNILIMBZHPQFHO-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 11.84 nM (pChEMBL 7.929999828338623)
Descriptors: MW 541.89, ALogP 4.96, HBA 5, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCN(C(=O)NC(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZAIOBAPSQXCOKC-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.4
Compound (SMILES): CCCNC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: AJCJVUCTNUGNEE-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CCCCNC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: RORYUGRNSOPRJJ-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.93, ALogP 6.51, HBA 4, HBD 2, PSA 79.26, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: NRZTVYWLTFVBLE-LJQANCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 535.86, ALogP 6.16, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Alk5 in TGF-beta-stimulated human HepG2 cells assessed as decrease in Smad2 phosphorylation treated for 45 mins prior to TGF-beta stimulation measured after 60 mins by odyssey blot scanner analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UAOCLDQAQNNEAX-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.6, ALogP 2.51, HBA 11, HBD 3, PSA 141.73, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: QURWXBZNHXJZBE-SKXRKSCCSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1304.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)C(C)C
InChIKey: LIQDTPYQUQZTGR-GCFINZEGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 991.2, ALogP 2.27, HBA 11, HBD 11, PSA 331.45, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: ZLXFGUGFOLETFJ-POPCVQDUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 804.99, ALogP 1.07, HBA 10, HBD 9, PSA 286.56, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C
InChIKey: QPGAIIGEIAEEEV-CHLMOITFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 705.82, ALogP -1.67, HBA 9, HBD 10, PSA 303.35, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: OILQRSUIXCAKPE-GKKOWRRISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 747.9, ALogP -0.65, HBA 9, HBD 10, PSA 303.35, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: ONHOINLCWRTXCR-DUNHVNQZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 767.93, ALogP 2.62, HBA 9, HBD 7, PSA 222.16, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: HGMOIJOFHZHWKH-ZQGXUALKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 733.91, ALogP 2.42, HBA 9, HBD 7, PSA 222.16, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: QZSSZOWDSLCTPA-MAXJAHQXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 797.95, ALogP 2.63, HBA 10, HBD 7, PSA 231.39, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: TXGCKASBHJKJOM-RQNOWEOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 934.11, ALogP 0.56, HBA 10, HBD 12, PSA 348.24, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: XSXSYDVWNYPPNF-QJPNOCDPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 809.02, ALogP 3.57, HBA 8, HBD 8, PSA 224.96, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: KMJURIDKPLGXEZ-AZAPPJOUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 817.99, ALogP 3.77, HBA 9, HBD 7, PSA 222.16, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: IVHANADPEKMLMO-UITFUAMFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 757.89, ALogP 1.34, HBA 10, HBD 8, PSA 250.84, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)O
InChIKey: LFQDNOCWRVJOFJ-LNEAKYCGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1018.19
Compound (SMILES): CC[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CCLYNCOQSZYJOF-ZRTVKXBHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 571.78, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CC(C)[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BADSUIREPKQCPL-UZKJHTDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 585.81, ALogP 3.54, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3CC3)CN2)CC1.CC(F)(F)C(=O)O.O=C(O)C(F)(F)F
InChIKey: GHBKSFIGXRGXEK-UZKJHTDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 693.85
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C(C)(C)C)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VARIJSDRUHQSCS-UZKJHTDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 599.84, ALogP 3.93, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3(C)CC3)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KJLXGHFINJQIJV-UZKJHTDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 597.82, ALogP 3.69, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CNC3(CC3)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LZUZAGMNDDTRPD-JQJBDSOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.77, ALogP 3.05, HBA 5, HBD 4, PSA 102.57, QED 0.4
Compound (SMILES): CC(C)C1CNC[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CYWPWAXSBMYVHN-GSENZTJESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 585.81, ALogP 3.54, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: MVEIALIQEDSFAK-QXUSSCGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: FSIMYSAKEXUAHH-ZDCRTTOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1
InChIKey: RMSWGJUPLHHSPI-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: MJVSDWUKXXUPBE-FSEITFBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 705.86, ALogP 5.05, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIKey: VCTWEJIUVCJXEY-CPCREDONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 613.76, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIKey: RTMKKGXDPBYWCA-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 571.72, ALogP 3.08, HBA 6, HBD 5, PSA 150.78, QED 0.22
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC/N=C(/N)c1ccc(N=[N+]=[N-])cc1)C(N)=O)N(C)C(=O)[C@H]1CSSCC2(CCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: MBILICODPJKFNE-DYRRNQNHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1326.58
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)cc1
InChIKey: QQEYLACCDXEOKX-WTTOMSIPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1183.38
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXZWHUWYDVRMCP-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1071.29
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZOAVSRHEYNKAIW-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1077.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SNYRSILPNZIHHZ-FIXZTSJVSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 2148.51
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of GST-tagged human CDK2/Cyclin E expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: QRHCOQXGCCKLOT-JJCYRVQFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1308.3
Compound (SMILES): BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: YIQROOJZKCUKBD-WCEZFKSLSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41232
Assay: Activity against rat P2Y2-GFP transfected in HEK293 cells by intracellular calcium increase
Measurement: EC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 1792.88
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: NNEWHVDTNWPGTK-DPRLHGBZSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1573.63
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: POEBUEAUFJAPMP-DTBXOUEHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1527.55