lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccsc1)Cc1ccccc1
InChIKey: CVLXGFPVFXEPHD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.46, ALogP 4.62, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN(CCC(=O)c1ccsc1)Cc1ccccc1
InChIKey: LHZSMVMCUDXBFQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 273.4, ALogP 3.84, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CN(CCC(=O)c1ccsc1)Cc1ccccc1
InChIKey: JZYQXXUMJSHQSL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.37, ALogP 3.45, HBA 3, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1ccsc1
InChIKey: BQCLCGWWBGBEGZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.4, ALogP 2.82, HBA 4, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KKPNZZRJDRNYOO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 525.59, ALogP 4.51, HBA 8, HBD 0, PSA 80.74, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UKMQZPVKXJGLEX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 539.61, ALogP 4.9, HBA 8, HBD 0, PSA 80.74, QED 0.18
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PLHXLYBABFQCCA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 442.49, ALogP 4.55, HBA 5, HBD 0, PSA 50.03, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NMADBTYRPZHLMW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 456.52, ALogP 4.94, HBA 5, HBD 0, PSA 50.03, QED 0.29
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RGAFBRYQCWMODS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.55, ALogP 5.33, HBA 5, HBD 0, PSA 50.03, QED 0.26
Compound (SMILES): CCCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: UVMDTAATHCSZLS-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 479.45, ALogP 7.86, HBA 3, HBD 2, PSA 67.43, QED 0.29
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)cc1
InChIKey: WWDVDVKEFFDGFA-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.64, ALogP 0.76, HBA 8, HBD 5, PSA 152.23, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIKey: BGLLQJHWAUGNSA-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 546.63, ALogP 0.89, HBA 8, HBD 5, PSA 152.23, QED 0.31
Compound (SMILES): COc1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCOCC2)cc1
InChIKey: AQLBVBLFAUFECH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.43, ALogP 2.61, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCOCC2)cc1
InChIKey: XEOPLNRJGGCJLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.49, ALogP 3.72, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCOCC2)c(C(C)C)c1
InChIKey: FYQINMHHASKUOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): O=C(CC(C(=O)Nc1ccccc1)N1CCOCC1)c1ccc2c(c1)CCCC2
InChIKey: VANKYQDEDHCRSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 3.48, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1ccc(C)c(C(=O)CC(C(=O)Nc2ccccc2)n2ccnc2)c1
InChIKey: PHIIFIGTXQOGFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 27860 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.42, ALogP 3.95, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(OC(F)(F)F)c4)c3CC[C@H]21
InChIKey: VRUUWJUSPIOSIG-ILBGXUMGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.92, ALogP 6.55, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cc(F)cc(F)c4)c3CC[C@@H]21
InChIKey: UOQCESDGUHFPMW-UKILVPOCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 425.91, ALogP 5.93, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): COc1ccc(-c2cccc3c2CC[C@H]2[C@H]3c3cc(O)c(Cl)cc3CCN2C)cc1
InChIKey: PZVTYIIWLUKKIK-AZGAKELHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.95, ALogP 5.66, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2cccc3c2CC[C@H]2[C@H]3c3cc(O)c(Cl)cc3CCN2C)cc1
InChIKey: KMTWVLYZPPJEHR-AHKZPQOWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 433, ALogP 5.71, HBA 3, HBD 1, PSA 26.71, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1COC(C)CN1CCN(c2ncccn2)CC1
InChIKey: KTDHDMSKQGZSFD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 3.95, HBA 7, HBD 0, PSA 67.52, QED 0.5
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1CNC(C)CN1CCN(c2ncccn2)CC1
InChIKey: NPPOCAYOOQJXDC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.55, ALogP 3.52, HBA 7, HBD 1, PSA 70.32, QED 0.55
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)N1Cc2c(c(-c3ccccc3)nn2-c2ccc(F)cc2)C1=O
InChIKey: FAOGRUYOQUPYRC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.58, ALogP 3.63, HBA 7, HBD 0, PSA 70.39, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1
InChIKey: WLMBSKSEPQCRJV-OAHLLOKOSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at P2X1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.56, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.68
Compound (SMILES): O=C1C[C@H](c2ccccc2)Oc2cc(F)ccc21
InChIKey: SZNYRENOXQIQMR-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 242.25, ALogP 3.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2cc(F)ccc21
InChIKey: SZNYRENOXQIQMR-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 242.25, ALogP 3.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1C[C@H](c2ccc(F)cc2)Oc2cc(F)ccc21
InChIKey: YKJLGNVYFBPKJK-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 260.24, ALogP 3.67, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1C[C@@H](c2ccc(F)cc2)Oc2cc(F)ccc21
InChIKey: YKJLGNVYFBPKJK-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 260.24, ALogP 3.67, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc([C@H]2CC(=O)c3ccc(F)cc3O2)cc1
InChIKey: QNQXLNDULBVXEX-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1ccc([C@@H]2CC(=O)c3ccc(F)cc3O2)cc1
InChIKey: QNQXLNDULBVXEX-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)O[C@@H](c1ccccc1)CC2=O
InChIKey: FNOKOVWLKVWYRY-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COc1ccc(-c2ccnc3cc(-c4ccc(Cl)cc4)nn23)cc1OC1CCCC1
InChIKey: CXCMYIHXUWCCSZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.91, ALogP 6.05, HBA 5, HBD 0, PSA 48.65, QED 0.39
Compound (SMILES): COc1ccc(-c2ccnc3cc(-c4ccc(Br)cc4)nn23)cc1OC1CCCC1
InChIKey: UMJKENQGLAEPIS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.36, ALogP 6.16, HBA 5, HBD 0, PSA 48.65, QED 0.36
Compound (SMILES): COc1ccc(-c2cc3nccc(-c4ccc(OC)c(OC5CCCC5)c4)n3n2)cc1
InChIKey: AKNFCRWBEBTKLD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.49, ALogP 5.4, HBA 6, HBD 0, PSA 57.88, QED 0.42
Compound (SMILES): COc1ccc(-c2ccnc3cc(-c4cccc(Cl)c4)nn23)cc1OC1CCCC1
InChIKey: HCMNDTLLSQCKRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.91, ALogP 6.05, HBA 5, HBD 0, PSA 48.65, QED 0.39
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccsc1
InChIKey: JLOMVPXBCVLMHF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 241.36, ALogP 2.02, HBA 4, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ccsc1
InChIKey: UNUOWGBJHISBEM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 255.38, ALogP 2.42, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): O=C(CCN(CCO)CCO)c1ccsc1
InChIKey: HIEVFNFFOIHZLQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 243.33, ALogP 0.61, HBA 5, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CN(CCO)CCC(=O)c1ccsc1
InChIKey: YPWUBNBBXWACSB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 213.3, ALogP 1.24, HBA 4, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): CC(C)N(CCC(=O)c1cc(Cl)sc1Cl)Cc1ccccc1
InChIKey: QCXVAHJZMRAHIX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.32, ALogP 5.54, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1csc(Cl)c1
InChIKey: PHIONOHXGPHXDM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.85, ALogP 3.47, HBA 4, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1cc(Cl)sc1Cl
InChIKey: BWQJQKUCZOMWRF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.25, ALogP 3.33, HBA 4, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: WRLPRBPGJBAWDA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 484.57, ALogP 5.72, HBA 5, HBD 0, PSA 50.03, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UTMSZONAFQDBMO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.6, ALogP 6.11, HBA 5, HBD 0, PSA 50.03, QED 0.2
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@H](NC3=NCCCN3)C2)cc1
InChIKey: WPFBXGBKFBKHDX-UGKGYDQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.64, ALogP 0.76, HBA 8, HBD 5, PSA 152.23, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1
InChIKey: HTQOUKGHDBLEQZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 4.92, HBA 2, HBD 0, PSA 30.21, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-c1cc(=O)c2c(ccc3ccccc32)o1
InChIKey: ZPCAYLZYHOXXJR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 5.23, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2ccc3ccccc3c12
InChIKey: ZWMCNYORTGSOLV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 14670 nM (pChEMBL 4.829999923706055)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CC(C(=O)Nc2ccccc2)n2ccnc2)cc1
InChIKey: UXJLQUSISAYCQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 349.39, ALogP 3.34, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)n2ccnc2)cc1
InChIKey: HMAAPDMBZUECQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 361.45, ALogP 4.46, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)n2ccnc2)c(C(C)C)c1
InChIKey: OVCKKPHWMFYONV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 403.53, ALogP 5.58, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): O=C(CC(C(=O)Nc1ccccc1)n1ccnc1)c1ccc2c(c1)CCCC2
InChIKey: FLRUUDJQRMIWHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.46, ALogP 4.21, HBA 4, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3cc2-c2ccccc2)cc1
InChIKey: OPLJPOZQZWTQDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 359.45, ALogP 4.97, HBA 3, HBD 0, PSA 47.03, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIKey: XQCBMHKEPWWBCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 373.48, ALogP 5.28, HBA 3, HBD 0, PSA 47.03, QED 0.49
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccc(CO)cc4)c3CC[C@@H]21
InChIKey: XNCBAANIRMIPBG-AZGAKELHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.95, ALogP 5.14, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccs4)c3CC[C@@H]21
InChIKey: PRPIHWHFWBQGCY-NZQKXSOJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 395.95, ALogP 5.71, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccncc4)c3CC[C@@H]21
InChIKey: OPAOHONEUXVLNP-LADGPHEKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 390.91, ALogP 5.04, HBA 3, HBD 1, PSA 36.36, QED 0.63
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccc5[nH]ccc5c4)c3CC[C@@H]21
InChIKey: VABAVSCPQUXQLP-AHKZPQOWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 428.96, ALogP 6.13, HBA 2, HBD 2, PSA 39.26, QED 0.38
Compound (SMILES): CCC(C)N(C)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CI
InChIKey: RYRCDICIXHBQKE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.34, ALogP 5.71, HBA 2, HBD 0, PSA 33.2, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CI
InChIKey: IRMLZGIFRMAVJP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.32, ALogP 5.32, HBA 2, HBD 0, PSA 33.2, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CI
InChIKey: XXDBCUJRUIBMAN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.36, ALogP 6.11, HBA 2, HBD 0, PSA 33.2, QED 0.25
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CI
InChIKey: ZBEGUIHUCNDWJY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.39, ALogP 6.15, HBA 2, HBD 0, PSA 33.2, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)O[C@H](c1ccccc1)CC2=O
InChIKey: FNOKOVWLKVWYRY-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1ccc([C@H]2CC(=O)c3ccc(C)cc3O2)cc1
InChIKey: MIEPNGHJBCGJAW-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 252.31, ALogP 4.01, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1ccc([C@@H]2CC(=O)c3ccc(C)cc3O2)cc1
InChIKey: MIEPNGHJBCGJAW-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 252.31, ALogP 4.01, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(F)cc1)CC2=O
InChIKey: LIINIWOYEGBFDA-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.27, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(F)cc1)CC2=O
InChIKey: LIINIWOYEGBFDA-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 272.27, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): COc1ccc(-c2ccnc3cc(-c4cccc(Br)c4)nn23)cc1OC1CCCC1
InChIKey: NACMJWDAMYBPKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.36, ALogP 6.16, HBA 5, HBD 0, PSA 48.65, QED 0.36
Compound (SMILES): COc1cccc(-c2cc3nccc(-c4ccc(OC)c(OC5CCCC5)c4)n3n2)c1
InChIKey: ONQFQIUSPZLXLL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.49, ALogP 5.4, HBA 6, HBD 0, PSA 57.88, QED 0.42
Compound (SMILES): COc1ccc(-c2ccnc3cc(-c4cc(Cl)ccc4Cl)nn23)cc1OC1CCCC1
InChIKey: GGGNXORJESILCC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.36, ALogP 6.7, HBA 5, HBD 0, PSA 48.65, QED 0.34
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(Br)c4)nn23)cc1OCC1CC1
InChIKey: NBYSTOLOCMQNMK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.32, ALogP 6.22, HBA 5, HBD 0, PSA 48.65, QED 0.31
Compound (SMILES): CC(C)N(CCC(=O)c1cc2ccccc2s1)Cc1ccccc1
InChIKey: YIEHRVGXZQPZEO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.49, ALogP 5.38, HBA 3, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): CC(C)(C)N(CCC(=O)c1cc2ccccc2s1)Cc1ccccc1
InChIKey: AZUMQCHYXSJVJB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 351.52, ALogP 5.77, HBA 3, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1cc2ccccc2s1
InChIKey: KOUSUUCAVGKLGM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 291.42, ALogP 3.18, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)N(CCC(=O)c1nccs1)Cc1ccccc1
InChIKey: LHKFWHOHWSCYMK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 288.42, ALogP 3.63, HBA 4, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC(C)(C)N(CCC(=O)c1nccs1)Cc1ccccc1
InChIKey: KYFBTKAHJOPZJQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.44, ALogP 4.02, HBA 4, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCN(CCC(=O)c1nccs1)Cc1ccccc1
InChIKey: VDPBDSSZILLCCO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 274.39, ALogP 3.24, HBA 4, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@]24CCO[C@]12CCC(=O)[C@@H]4O3.Cl
InChIKey: BJCCGWJRMXDEPD-OPHZJPRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.43, ALogP 2.18, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@]2(CCO3)CC(=O)CC[C@@]12O.Cl
InChIKey: UACAQESMESFTJH-GKZODZSBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.16, HBA 5, HBD 2, PSA 70, QED 0.87
Compound (SMILES): CC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4.Cl
InChIKey: ZBCRIISHZLGFCK-ITLPAZOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 343.42, ALogP 1.82, HBA 5, HBD 3, PSA 78.79, QED 0.78
Compound (SMILES): CC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](N(C)CC1CC1)C4.Cl
InChIKey: BGIMWFMMKAGSEW-OPHZJPRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.16, HBA 5, HBD 2, PSA 70, QED 0.86
Compound (SMILES): C=C[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](N(C)CC1CC1)C4.Cl
InChIKey: RROOXKPVSOQNAO-OPHZJPRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.43, ALogP 1.94, HBA 5, HBD 2, PSA 70, QED 0.81
Compound (SMILES): O=c1cc(-c2c(F)cccc2F)oc2ccc3ccccc3c12
InChIKey: OVPIPDBAWBHXGR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1
InChIKey: PCTZJHHURYBJOH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): O=c1cc(-c2ccccn2)oc2ccc3ccccc3c12
InChIKey: ZTEHSCMHCBKLIH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21
InChIKey: COHYTHOBJLSHDF-BUHFOSPRSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 262.27, ALogP 2.81, HBA 4, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3c(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: LUROKNODFIRYMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 435.55, ALogP 6.64, HBA 3, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3c(N)c2-c2ccccc2)cc1
InChIKey: DQFDBTGRKSFVFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 374.47, ALogP 4.55, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3c(C(=O)O)c2-c2ccccc2)cc1
InChIKey: QIPZVWKUJCEWTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 403.46, ALogP 4.67, HBA 4, HBD 1, PSA 84.33, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O
InChIKey: YNWXJFQOCHMPCK-LXGDFETPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for every 10 secs for 50 mins by spectrophotometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.4, ALogP 0.17, HBA 9, HBD 6, PSA 156.91, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(CC2SC(=O)N=C2O)cc(C(C)(C)C)c1O
InChIKey: QDYYSPGKYXWGSL-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 335.47, ALogP 4.72, HBA 3, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCc2coc3ccccc23)C1
InChIKey: XADLWMQBIFTFBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.44, ALogP 5.25, HBA 2, HBD 1, PSA 32.17, QED 0.55
Compound (SMILES): CCc1cccc2c(C3=CCN(CCc4coc5ccccc45)CC3)c[nH]c12
InChIKey: RPSQOMYJVGUUOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 370.5, ALogP 5.81, HBA 2, HBD 1, PSA 32.17, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIKey: RIAYIRFYWCEXLV-UXBLZVDNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Cc1c(C(=O)N(C)Cc2cccc(I)c2)nc2ccccc2c1-c1ccccc1
InChIKey: WIQPVOISBZBCNN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 492.36, ALogP 6.09, HBA 2, HBD 0, PSA 33.2, QED 0.32
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccc(I)cc2)nc2ccccc2c1-c1ccccc1
InChIKey: FYDSYDCURCFGEG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.36, ALogP 6.09, HBA 2, HBD 0, PSA 33.2, QED 0.32
Compound (SMILES): CN(Cc1cccc(I)c1)C(=O)c1cc(-c2ccccc2)c2ccccc2n1
InChIKey: NALRKDSLKABTBI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 478.33, ALogP 5.78, HBA 2, HBD 0, PSA 33.2, QED 0.35
Compound (SMILES): CN(Cc1ccc(I)cc1)C(=O)c1cc(-c2ccccc2)c2ccccc2n1
InChIKey: WJEACPXBVMSIOW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 478.33, ALogP 5.78, HBA 2, HBD 0, PSA 33.2, QED 0.35
Compound (SMILES): CN(Cc1cccc(I)c1)C(=O)c1cc(-c2ccc(F)cc2)c2ccccc2n1
InChIKey: VWYALVWBPQEENZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.32, ALogP 5.92, HBA 2, HBD 0, PSA 33.2, QED 0.33
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(I)c4)nn23)cc1OCC1CC1
InChIKey: FQZGDAXSZAZJSW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 533.32, ALogP 6.06, HBA 5, HBD 0, PSA 48.65, QED 0.27
Compound (SMILES): COc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: PFIHXFFBMHLILW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.45, ALogP 5.46, HBA 6, HBD 0, PSA 57.88, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: XRDVQXOZIIHYBW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.46, ALogP 5.24, HBA 7, HBD 0, PSA 74.95, QED 0.33
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccnc4)nn23)cc1OCC1CC1
InChIKey: DFHBSRVTPHLECE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.41, ALogP 4.85, HBA 6, HBD 0, PSA 61.54, QED 0.44
Compound (SMILES): CN(CCC(=O)c1nccs1)Cc1ccccc1
InChIKey: WTFXEQDLJXEOQS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 260.36, ALogP 2.85, HBA 4, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1nccs1
InChIKey: FZVQZQWJEBBQCD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.39, ALogP 2.21, HBA 5, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1nccs1
InChIKey: OIWZXSWSLAIRGH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.34, ALogP 1.42, HBA 5, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): O=C(CCN(CCO)CCO)c1nccs1
InChIKey: NBPOWXPYXDHFKT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 244.32, ALogP 0, HBA 6, HBD 2, PSA 73.66, QED 0.63
Compound (SMILES): CC(C)(C)N(CCO)CCC(=O)c1nccs1
InChIKey: CLALKCULDFCGTA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.37, ALogP 1.81, HBA 5, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): CN(CCO)CCC(=O)c1nccs1
InChIKey: QITBLYRHHDIWLO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 214.29, ALogP 0.64, HBA 5, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): Cc1cnc(C(=O)CCN(Cc2ccccc2)C(C)C)s1
InChIKey: PJRWFGLYDBSOTA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.44, ALogP 3.93, HBA 4, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): Cc1cnc(C(=O)CCN(C)Cc2ccccc2)s1
InChIKey: RICDWVZNNJKNCF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 274.39, ALogP 3.16, HBA 4, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): C=C[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4.Cl
InChIKey: HEJXUOXPCFQTKU-ITLPAZOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 341.41, ALogP 1.6, HBA 5, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): CN(CC1CC1)C1Cc2ccc(O)c3c2[C@@]2(CCn4ccnn4)[C@@H](O3)C(=O)CC[C@@]12O.Cl
InChIKey: CMSVYGJZHBMNEU-GLLSFLROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 1.43, HBA 8, HBD 2, PSA 100.71, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NYOUWNQJCVZGBR-ZVVXMFRTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 653.79, ALogP 0.73, HBA 6, HBD 9, PSA 234.1, QED 0.04
Compound (SMILES): CC(=O)NCC(=O)N(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1
InChIKey: YBYMKNFNNNSTAX-GMTSZFNJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 809.93, ALogP -0.56, HBA 8, HBD 10, PSA 286.59, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1
InChIKey: NNWTYMHQMMPOOT-AFEGWXKPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 809.93, ALogP -0.56, HBA 8, HBD 10, PSA 286.59, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N(CC(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1)Cc1ccccc1
InChIKey: UENCACMFJICPLI-HEVIKAOCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 809.93, ALogP -0.26, HBA 8, HBD 9, PSA 277.8, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ORYWRHNGBVOBHL-XFQWPLCWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 835.97, ALogP -0.08, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HJUBFBDOZXYEPW-IMKBVMFZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 835.97, ALogP -0.08, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XVDUHIYVXSMUJO-PXLJZGITSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 835.97, ALogP 0.22, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DVNWJYATAPNBQI-PDHQKIGBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 849.99, ALogP 0.31, HBA 8, HBD 9, PSA 277.8, QED 0.05