lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(c(/C=C/c3ccccc3)c1C(=O)O)C(=O)c1c(O)cccc1C2=O
InChIKey: PDYIDZZHWITQCL-ZHACJKMWSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.39, ALogP 4.04, HBA 5, HBD 2, PSA 100.9, QED 0.5
Compound (SMILES): COc1cc2c(c(/C=C/c3cccc4ccccc34)c1C(=O)O)C(=O)c1c(O)cccc1C2=O
InChIKey: HGJMWHDNSRAYOQ-OUKQBFOZSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.45, ALogP 5.2, HBA 5, HBD 2, PSA 100.9, QED 0.37
Compound (SMILES): C=CCCOc1ccccc1/C=C/c1c(C(=O)O)c(OC)cc2c1C(=O)c1c(OC)cccc1C2=O
InChIKey: IHWDTEBMQLFNTD-BUHFOSPRSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.5, ALogP 5.3, HBA 6, HBD 1, PSA 99.13, QED 0.2
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c1cc(O)c1c2CC(c2cccc3ccccc23)OC1=O
InChIKey: YQLQTCGKVVUNGD-UHFFFAOYSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.42, ALogP 4.48, HBA 6, HBD 2, PSA 100.9, QED 0.38
Compound (SMILES): COc1cc2c(c(Cc3ccccc3)c1C(=O)O)C(=O)c1c(O)cccc1C2=O
InChIKey: QJFJDEKFYHWFRF-UHFFFAOYSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.38, ALogP 3.47, HBA 5, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): COc1cc2c(c(CSc3ccccc3)c1C(=O)O)C(=O)c1c(O)cccc1C2=O
InChIKey: UFGJHXTXPWQSKH-UHFFFAOYSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.44, ALogP 4.17, HBA 6, HBD 2, PSA 100.9, QED 0.47
Compound (SMILES): O=C(O)CC(O)CCC(=O)c1cccc(O)c1C(=O)c1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIKey: XFESZXMDORIFAO-UHFFFAOYSA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.46, ALogP 2.31, HBA 10, HBD 6, PSA 223.8, QED 0.17
Compound (SMILES): O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](OC[C@@H]2C[C@@H]2c2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: MYXPHMOLFCUDIL-MLFVSVOESA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of glucose 6 phosphate translocase 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 604.06, ALogP 4.05, HBA 9, HBD 3, PSA 144, QED 0.19
Compound (SMILES): Cc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: QWVYYRIOJUYPDZ-GJYPPUQNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 296.37, ALogP 4.42, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CCOCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: PFCYQMFWFCEFGN-HBFSDRIKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.42, ALogP 4.65, HBA 4, HBD 2, PSA 58.92, QED 0.85
Compound (SMILES): OCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: KJBZSRKWLOOUML-RYRKJORJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 312.37, ALogP 3.61, HBA 4, HBD 3, PSA 69.92, QED 0.79
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)C2
InChIKey: SVHJCTSSYQPWEV-VSJLXWSYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 176.1 nM (pChEMBL 6.75)
Descriptors: MW 794.67, ALogP 3.99, HBA 19, HBD 0, PSA 245.93, QED 0.2
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)C2CCC1C2
InChIKey: KKYCXUFOXFTJIV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.74, ALogP 3.7, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C2CCC1C2
InChIKey: FGRCKQKQPFBUSG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 297.18, ALogP 4.35, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2Cl)C2CCC1C2
InChIKey: VVUGHDDSABIECT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 297.18, ALogP 4.35, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2Cl)C2CCC1C2
InChIKey: FTHIFOZLTXZJMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 297.18, ALogP 4.35, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)C2CCC1N2
InChIKey: QSIGRHGXIDLKCT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 305.38, ALogP 3.41, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)C2CCC1N2
InChIKey: OHPFLCHMYPRGPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 263.72, ALogP 2.4, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C2CCC1N2
InChIKey: HOMDNKBRXQHFOD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.17, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)C2CCC1O2
InChIKey: QAWMAJZYTBWZOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 264.71, ALogP 2.83, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)C2CCC1C2
InChIKey: XDXOHQKHKUUZHQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 278.35, ALogP 4.2, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)C2CCC1N2
InChIKey: VMBQININAKGPQP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 279.34, ALogP 2.9, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2)C2CCC1N2
InChIKey: QWJBNDKIQHTZLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 263.72, ALogP 2.4, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: SZFCZNQFLVLSTR-FCHUYYIVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 531.45, ALogP 5.28, HBA 4, HBD 2, PSA 75.59, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: QQACNENYKQEBPA-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 573.49, ALogP 5.45, HBA 4, HBD 2, PSA 78.67, QED 0.44
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: FPCHDSHOEYZWRR-XZOQPEGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 588.5, ALogP 4.39, HBA 5, HBD 3, PSA 104.69, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: GMAMPDPQMILWCI-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 602.53, ALogP 4.78, HBA 5, HBD 3, PSA 104.69, QED 0.36
Compound (SMILES): CC(C)C[C@@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: GMAMPDPQMILWCI-DNQXCXABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 602.53, ALogP 4.78, HBA 5, HBD 3, PSA 104.69, QED 0.36
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2CCNCC2)CC1
InChIKey: QOBFFKATRNHSSE-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 642.59, ALogP 5.43, HBA 5, HBD 3, PSA 90.7, QED 0.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(F)cc2[C@H](N)CC(C)C)CC1
InChIKey: GTQBIIQAZZRQMF-DNQXCXABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 523.48, ALogP 4.57, HBA 4, HBD 2, PSA 78.67, QED 0.53
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2c([C@H](N)CC(C)C)cccc2C(F)(F)F)CC1
InChIKey: VCYQUYLEPZOHOU-DNQXCXABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 573.49, ALogP 5.45, HBA 4, HBD 2, PSA 78.67, QED 0.44
Compound (SMILES): CC(C)C[C@H](N)c1cccc(C(F)(F)F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: HKRDNYBCBWCVPZ-XZOQPEGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 588.5, ALogP 4.39, HBA 5, HBD 3, PSA 104.69, QED 0.4
Compound (SMILES): CC(C)C[C@@H](N)c1cccc(C(F)(F)F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: HKRDNYBCBWCVPZ-DHIUTWEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 588.5, ALogP 4.39, HBA 5, HBD 3, PSA 104.69, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)c1cccc(C(F)(F)F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: QKOLGGSRJVIDED-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 602.53, ALogP 4.78, HBA 5, HBD 3, PSA 104.69, QED 0.36
Compound (SMILES): CC(C)C[C@@H](N)c1cccc(C(F)(F)F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: QKOLGGSRJVIDED-DNQXCXABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 602.53, ALogP 4.78, HBA 5, HBD 3, PSA 104.69, QED 0.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2c(F)cccc2[C@@H](N)CC(C)C)CC1
InChIKey: UNZSGTNRPMCZPA-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 523.48, ALogP 4.57, HBA 4, HBD 2, PSA 78.67, QED 0.53
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2c(F)cccc2[C@H](N)CC(C)C)CC1
InChIKey: UNZSGTNRPMCZPA-DNQXCXABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.48, ALogP 4.57, HBA 4, HBD 2, PSA 78.67, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: WTVGIWKDVPSDRV-XZOQPEGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 538.5, ALogP 3.51, HBA 5, HBD 3, PSA 104.69, QED 0.45
Compound (SMILES): CC(C)C[C@@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: WTVGIWKDVPSDRV-DHIUTWEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.5, ALogP 3.51, HBA 5, HBD 3, PSA 104.69, QED 0.45
Compound (SMILES): CCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: FQXQUYQQAFAGFN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 433.64, ALogP 6.56, HBA 2, HBD 1, PSA 39.34, QED 0.31
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)C(=O)c1c[nH]c2ccccc12
InChIKey: NOTXYWDYLWWZMC-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.43, ALogP 3.92, HBA 2, HBD 2, PSA 62.12, QED 0.58
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: AEZCRBIFPKXUGD-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 552.52, ALogP 3.9, HBA 5, HBD 3, PSA 104.69, QED 0.41
Compound (SMILES): CC(C)C[C@@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: AEZCRBIFPKXUGD-DNQXCXABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 552.52, ALogP 3.9, HBA 5, HBD 3, PSA 104.69, QED 0.41
Compound (SMILES): CCCCCC/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: QROXNPLBULDOSL-QGRTWZNFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 428.53, ALogP 2.73, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: PYDXVLHZFREGOX-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 357.46, ALogP 3.85, HBA 2, HBD 2, PSA 62.12, QED 0.55
Compound (SMILES): NCCN(CCCc1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: DIESRRMGUFIAAC-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.48, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NO
InChIKey: RTWRPNRMLWESPM-VLBBBODESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 448.52, ALogP 2.4, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): CC(c1ccc2ccccc2c1)N(CCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LATGPIQQXVEMKX-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.48, ALogP 4.41, HBA 2, HBD 2, PSA 62.12, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCNCC2=O)CC1
InChIKey: KZZQDCIGVAXNMN-AZGAKELHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 614.54, ALogP 4.75, HBA 5, HBD 2, PSA 81.91, QED 0.45
Compound (SMILES): NCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: VIJGOYWNLMNJOF-RMKNXTFCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 62.12, QED 0.65
Compound (SMILES): NCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CCKWXYYVMDONEI-HKWRFOASSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 395.93, ALogP 4.56, HBA 2, HBD 2, PSA 62.12, QED 0.56
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1
InChIKey: GWQJQMUYAJRYAV-AZGAKELHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.08, ALogP 5.29, HBA 4, HBD 1, PSA 69.88, QED 0.47
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1
InChIKey: GWQJQMUYAJRYAV-AHWVRZQESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 565.08, ALogP 5.29, HBA 4, HBD 1, PSA 69.88, QED 0.47
Compound (SMILES): C/C=C/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: BBUFBPSZYHVWGA-RSKCKNFOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.44, ALogP 1.34, HBA 4, HBD 5, PSA 123.32, QED 0.2
Compound (SMILES): NCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: ZNTIGUOTNBDEAV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.46, ALogP 3.06, HBA 2, HBD 2, PSA 62.12, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C=C/c1ccccc1)CC(=O)NO
InChIKey: FNYMWMSAYUTPPB-IJULCPIYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 446.51, ALogP 2.48, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1
InChIKey: MYQIMBGCKYJSRP-AZGAKELHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 497.08, ALogP 4.27, HBA 4, HBD 1, PSA 69.88, QED 0.59
Compound (SMILES): NCCN(C(=O)Cc1ccc2ccccc2c1)C1CCc2ccccc2C1
InChIKey: GBFLTEAYWYYHAE-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.49, ALogP 3.73, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): NCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: RHLWUIRLAJFVEJ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.45, ALogP 3.48, HBA 2, HBD 2, PSA 62.12, QED 0.66
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
InChIKey: RNNRJYLAQGIPJH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.1096 nM (pChEMBL 9.960000038146973)
Descriptors: MW 567.16, ALogP 4.47, HBA 4, HBD 3, PSA 92.78, QED 0.45
Compound (SMILES): NCCN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC2(CCCCC2)CC1
InChIKey: YSKFVWASYZAQHI-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 395.59, ALogP 5.17, HBA 2, HBD 2, PSA 62.12, QED 0.68
Compound (SMILES): NCCN(C(=O)COc1ccc2ccccc2c1)C1CCC2(CCCCC2)CC1
InChIKey: XZBPEHLEYCPQBU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.56, ALogP 4.9, HBA 3, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): NCCN(C(=O)[C@H](N)Cc1ccc(Cl)cc1)C1CCC2(CCCCC2)CC1
InChIKey: STZRVBRXMQXMKW-HXUWFJFHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.99, ALogP 3.89, HBA 3, HBD 2, PSA 72.35, QED 0.77
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: MELLYQQBUHNUAH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 547.38, ALogP 3.48, HBA 8, HBD 2, PSA 134.59, QED 0.39
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RAQXMBNKKROFAA-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.48, ALogP 4.24, HBA 2, HBD 2, PSA 62.12, QED 0.51
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: LQDJBNNKRUQRLA-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.54, ALogP 5.02, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1ccc2ccccc2c1
InChIKey: PMRPWVAMGOBPMS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.51, ALogP 4.91, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): CC(c1csc2ccccc12)N(CCCN)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: NGPSXTZXSLHUJZ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 419.59, ALogP 5.64, HBA 3, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): CC1(C)C2CCC1(C)[C@H](NC(=O)c1cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc1O)C2
InChIKey: SMHOQOHWAHVZKW-CGZXLMPCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 545.42, ALogP 4.67, HBA 7, HBD 3, PSA 126.31, QED 0.43
Compound (SMILES): NCCCN(CCc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: QYQXVPDXWQLZKQ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.51, ALogP 3.91, HBA 2, HBD 2, PSA 62.12, QED 0.57
Compound (SMILES): NCCCN(CCCc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: MNUZBKQSCOXRRF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.48, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VXCVVXJIGNFSBV-UXBLZVDNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.43, ALogP 3.67, HBA 2, HBD 2, PSA 62.12, QED 0.69
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1
InChIKey: SQDDKKYHCKRAHR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.23, ALogP 5.79, HBA 3, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1
InChIKey: OMBBTXTWYKXWOJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 457.23, ALogP 6.8, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(F)(F)F)cc3)c2)c(Cl)c1
InChIKey: UGVNVZOKSDTCKR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.23, ALogP 6.8, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: BULJTYRRPRXFMJ-UXBLZVDNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 62.12, QED 0.65
Compound (SMILES): CC(C)c1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIKey: JDRBJNQCUWNMPX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 431.32, ALogP 6.91, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: ZZCOEWWKVXCNQQ-UXBLZVDNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.49, ALogP 3.99, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(-c4ccccc4)c3)c2)c(Cl)c1
InChIKey: AQOFZDMQOFEIFY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 465.33, ALogP 7.45, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): COc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIKey: GHFDFTOECTVGNW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 419.26, ALogP 5.79, HBA 4, HBD 2, PSA 75.99, QED 0.53
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1
InChIKey: LLOQXWVSGHOFBE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.24, ALogP 6.39, HBA 4, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(OC(F)(F)F)c3)c2)c(Cl)c1
InChIKey: URFQJEGLROMZOX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.23, ALogP 6.68, HBA 4, HBD 2, PSA 75.99, QED 0.42
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3O)c2)c(Cl)c1
InChIKey: SUVVBULKISMRAD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.23, ALogP 5.49, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(O)c3)c2)c(Cl)c1
InChIKey: JZWJJUYPJLFLBM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 405.23, ALogP 5.49, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(O)cc3)c2)c(Cl)c1
InChIKey: DBSWHCJBBYJIJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.23, ALogP 5.49, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: KEGYADXLNNGMEW-UXBLZVDNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.44, ALogP 3.24, HBA 3, HBD 2, PSA 79.19, QED 0.48
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)Cc1ccc2ccccc2c1
InChIKey: SSWQLAMCYLIZNN-UXBLZVDNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.49, ALogP 4.27, HBA 2, HBD 1, PSA 46.33, QED 0.65
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccn3)c2)c(Cl)c1
InChIKey: LZXPUGQXWRWMGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.22, ALogP 5.18, HBA 4, HBD 2, PSA 79.65, QED 0.63
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccnc3)c2)c(Cl)c1
InChIKey: BQVSQVFXKGWCRD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 390.22, ALogP 5.18, HBA 4, HBD 2, PSA 79.65, QED 0.63
Compound (SMILES): NCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: JPIMYVSNIMULBP-PGMHBOJBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.96, ALogP 4.95, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccncc3)c2)c(Cl)c1
InChIKey: PUUWWSIUTRYHMF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 390.22, ALogP 5.18, HBA 4, HBD 2, PSA 79.65, QED 0.63
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cncnc3)c2)c(Cl)c1
InChIKey: CMUXOLOARGWVNN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.21, ALogP 4.58, HBA 5, HBD 2, PSA 92.54, QED 0.66
Compound (SMILES): NCCCN(C/C(Cl)=C/c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: BSOAWEMWSFGNBX-LGMDPLHJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.89, ALogP 3.81, HBA 3, HBD 2, PSA 79.19, QED 0.45
Compound (SMILES): O=C(/C=C/c1cc(=O)[nH]nc1-c1ccccc1)c1ccccc1
InChIKey: SXSWFYPYIIBACL-VAWYXSNFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 302.33, ALogP 3.33, HBA 3, HBD 1, PSA 62.82, QED 0.59
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)c1c[nH]c2ccccc12
InChIKey: QVLIDYOBDQJVFW-SAPNQHFASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.46, ALogP 4.06, HBA 2, HBD 2, PSA 62.12, QED 0.68
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3nccs3)c2)c(Cl)c1
InChIKey: AGCPOGPDHHGRRI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 396.25, ALogP 5.24, HBA 5, HBD 2, PSA 79.65, QED 0.62
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: SWWHYIQXIIFCGV-NBVRZTHBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 361.49, ALogP 3.99, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(C3CCCCC3)c2)c(Cl)c1
InChIKey: UTTJYFMWZBKOLA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 395.28, ALogP 6.17, HBA 3, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3)c2)c(Br)c1
InChIKey: NHYQPCDQZSMCBN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 494.14, ALogP 6.13, HBA 4, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3C(F)(F)F)c2)c(Br)c1
InChIKey: YFRJTYUEWKCLLN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 562.13, ALogP 7.15, HBA 4, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(C(F)(F)F)c3)c2)c(Br)c1
InChIKey: FTJYULJJGUFKCD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.13, ALogP 7.15, HBA 4, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(C(F)(F)F)cc3)c2)c(Br)c1
InChIKey: ZOOUPJHRNKSBCT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 562.13, ALogP 7.15, HBA 4, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(-c4ccccc4)c3)c2)c(Br)c1
InChIKey: HZKLLZGFRIQXJL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.23, ALogP 7.8, HBA 4, HBD 2, PSA 75.99, QED 0.24
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3O)c2)c(Br)c1
InChIKey: KWNQSGCQCKJFJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 510.13, ALogP 5.83, HBA 5, HBD 3, PSA 96.22, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(O)c3)c2)c(Br)c1
InChIKey: WCRWBJJFDPTIQX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 510.13, ALogP 5.83, HBA 5, HBD 3, PSA 96.22, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(O)cc3)c2)c(Br)c1
InChIKey: DFUILVXTAGCSOH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.13, ALogP 5.83, HBA 5, HBD 3, PSA 96.22, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(Br)c1
InChIKey: QEDNCYVOSFGOAX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.16, ALogP 5.59, HBA 4, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NC(=O)c3ccccc3)c2)c(Br)c1
InChIKey: LJITWXWEDRDUFO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 549.17, ALogP 4.91, HBA 5, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1
InChIKey: UMGUSXFHBSNVGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.22, ALogP 5.31, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: YCZXQRUWNWMHNK-SAPNQHFASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 375.47, ALogP 3.63, HBA 3, HBD 2, PSA 79.19, QED 0.47
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCc3ccccc3)c2)c(Br)c1
InChIKey: XYJAEXLTNMFZDJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 563.24, ALogP 5.7, HBA 4, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)CCCc1cccs1
InChIKey: DCWQOJZKBZYRFV-FBMGVBCBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.54, ALogP 4.35, HBA 3, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCCc3ccccc3)c2)c(Br)c1
InChIKey: IIYKWHVHNIUBER-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 577.27, ALogP 6.09, HBA 4, HBD 3, PSA 95.86, QED 0.25
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Br)c1
InChIKey: UWAZLYYKYTVFML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 625.31, ALogP 6.9, HBA 4, HBD 3, PSA 95.86, QED 0.19
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)cc1
InChIKey: DIKMHXCTJKLLMY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): COc1cccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)c1
InChIKey: DXUUCDHPAFKXTK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): COc1ccccc1CCNC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIKey: LZJNSIDSVOXSRG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccn3)c2)c(Br)c1
InChIKey: JMXQHRLBXHQQOA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 550.2, ALogP 4.7, HBA 5, HBD 3, PSA 108.75, QED 0.38
Compound (SMILES): NCCCN(C(=O)c1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: CBRMUBMTRMALEN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.46, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.74
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Cl)c1
InChIKey: JWLVVPFLXSEKNK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460.31, ALogP 5.09, HBA 4, HBD 3, PSA 95.86, QED 0.44
Compound (SMILES): NCCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: UCCNNHFPGHICIT-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.49, ALogP 3.45, HBA 2, HBD 2, PSA 62.12, QED 0.71
Compound (SMILES): NCCCN(C(=O)CCc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: WUBBWETZYFTYAM-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.52, ALogP 3.84, HBA 2, HBD 2, PSA 62.12, QED 0.66
Compound (SMILES): NCCCN(C(=O)/C=C/c1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: HYJZEWJCAKFIFB-ACCUITESSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 373.5, ALogP 3.92, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): NCCCN(C(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1)C1CCc2ccccc2C1
InChIKey: JBVJNUGJCAEAFO-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 453.59, ALogP 5.1, HBA 3, HBD 2, PSA 71.35, QED 0.39
Compound (SMILES): NCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: IUWRNNUKAGANST-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 349.48, ALogP 3.87, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): NCCCCN(Cc1ccc2ccccc2c1)C(=O)c1c[nH]c2ccccc12
InChIKey: QIAAQAQLOYJRTQ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.48, ALogP 4.7, HBA 2, HBD 2, PSA 62.12, QED 0.46