lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: LZLHKRZBOUOUKI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 523.68, ALogP 7.72, HBA 4, HBD 2, PSA 82, QED 0.36
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3C=C4CCC(=O)N4Cc4ccccc43)c(Cl)c2)n1
InChIKey: LQWVHRDICKZHCX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in mouse LV2 cells
Measurement: IC50 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.88, ALogP 4.46, HBA 4, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C=C3CCC(=O)N3Cc3ccccc32)c(Cl)c1
InChIKey: HAZIGHWLODGDFY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]manning ligand from human vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.93, ALogP 5.66, HBA 3, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: FBPHPUGONBJSQS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 523.68, ALogP 7.58, HBA 4, HBD 2, PSA 82, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CC3C=CC(=O)N3Cc3ccccc32)c(Cl)c1
InChIKey: OXCLWDVDHQWXLM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]manning ligand from human vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.93, ALogP 4.97, HBA 3, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): CN1c2ccc(NC(=O)C3CCCCC3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: IZQUOHFFJQFYBN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 563.74, ALogP 8.5, HBA 4, HBD 2, PSA 82, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)c(Cl)c1
InChIKey: KQIRJHRSAQSCKU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]manning ligand from human vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.83, ALogP 4.99, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2Cn2cccc2C(=O)O)c(Cl)c1
InChIKey: RRGQTZFOQQMAOA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]manning ligand from human vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.93, ALogP 5.84, HBA 4, HBD 3, PSA 100.43, QED 0.29
Compound (SMILES): CN1c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: NZZKAWXHZHZEFK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 615.82, ALogP 9.14, HBA 4, HBD 2, PSA 82, QED 0.31
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: SDARKJATQCCGMF-VXNXHJTFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523.04, ALogP 5.06, HBA 4, HBD 2, PSA 61.6, QED 0.56
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: AOLMHZJVJOCHOG-VJGNERBWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 623.16, ALogP 6.7, HBA 5, HBD 1, PSA 79.11, QED 0.39
Compound (SMILES): CC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: XTCSPSZJBBGHKR-NXCFDTQHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 565.08, ALogP 5.32, HBA 4, HBD 1, PSA 69.88, QED 0.52
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: FCQOEQSBNULOKQ-JBOQNHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 627.15, ALogP 6.61, HBA 4, HBD 1, PSA 69.88, QED 0.32
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(=O)CN)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: CKUKOEHJDFYUBU-GVAUOCQISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 580.09, ALogP 4.25, HBA 5, HBD 2, PSA 95.9, QED 0.51
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: BFGPQFULICETTF-GVAUOCQISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 601.14, ALogP 4.73, HBA 5, HBD 1, PSA 86.95, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: MWOKFIWZFMODNQ-VJGNERBWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.12, ALogP 6.18, HBA 4, HBD 1, PSA 52.81, QED 0.44
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: ZMEBQZIGXQLVSL-YPKYBTACSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 613.17, ALogP 6.97, HBA 4, HBD 1, PSA 52.81, QED 0.3
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(CCN)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: PXMOUMJOVHXQIZ-NXCFDTQHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 566.11, ALogP 4.73, HBA 5, HBD 2, PSA 78.83, QED 0.48
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: RHQSREKDRUDXIA-JBOQNHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 599.14, ALogP 6.97, HBA 4, HBD 1, PSA 52.81, QED 0.32
Compound (SMILES): COc1ccc([C@@H]2CN(C(C)C)C[C@H]2C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1
InChIKey: SZEHNEVYJPISLX-IARZGTGTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.71, ALogP 5.53, HBA 5, HBD 1, PSA 62.04, QED 0.46
Compound (SMILES): CC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: JENSGQYXSBODTJ-WEWMWRJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.08, ALogP 4.21, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): CN1c2ccc(NC(=O)c3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: QBYAEMOEVYRFCN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.69, ALogP 8.24, HBA 4, HBD 2, PSA 82, QED 0.26
Compound (SMILES): CCC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: WBHKAJVZOGOBKS-OARDWFSCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.11, ALogP 4.61, HBA 4, HBD 1, PSA 69.88, QED 0.62
Compound (SMILES): CCCC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: IRFXLRQOZKJWRK-HFASVGIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 525.14, ALogP 5, HBA 4, HBD 1, PSA 69.88, QED 0.55
Compound (SMILES): COc1ccc(C(C)(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: JPQLYXMJKNOOIS-UNMCSNQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at neurokinin 1 receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.52, ALogP 4.58, HBA 3, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): COc1ccc(C(C)(C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: WUTRELIDULYHSO-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at neurokinin 1 receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.49, ALogP 5.12, HBA 3, HBD 2, PSA 33.29, QED 0.7
Compound (SMILES): CC(C)(c1ccc(NC(=O)c2ccc(-c3ncccc3Cl)cc2)cc1)C(F)(F)F
InChIKey: PPRDWOQUPQZMNO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.85, ALogP 6.49, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CN1c2ccc(NC(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: IEISGXHGJAULEF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 575.68, ALogP 8.38, HBA 4, HBD 2, PSA 82, QED 0.26
Compound (SMILES): CN1c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: JGKPJVJJADMAAV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 625.69, ALogP 9.26, HBA 4, HBD 2, PSA 82, QED 0.24
Compound (SMILES): CN1c2ccc(NC(=O)Cc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: LVTJVMIOUJEYBG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 571.72, ALogP 8.17, HBA 4, HBD 2, PSA 82, QED 0.25
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-XOWRYXAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-RNFIBMNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-AFMBGQDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-JHKYCETMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: QQGIFQPXDWHZNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 589.71, ALogP 8.3, HBA 4, HBD 2, PSA 82, QED 0.25
Compound (SMILES): CCN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: LYCNMFMZQGELCV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 603.74, ALogP 8.69, HBA 4, HBD 2, PSA 82, QED 0.23
Compound (SMILES): CCCN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: MXDUECRJFKOPDQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 617.77, ALogP 9.08, HBA 4, HBD 2, PSA 82, QED 0.22
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(=O)C4CCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: VOBTYWFEYJCSHP-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.15, ALogP 5, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(=O)CCc4ccccc4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: MJRCRJIOYBSLBM-HHMOXRITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 587.21, ALogP 5.83, HBA 4, HBD 1, PSA 69.88, QED 0.36
Compound (SMILES): CN1c2ccc(NC(=O)/C=C/c3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: AVPVQAULDWVWHT-WOJGMQOQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 583.73, ALogP 8.64, HBA 4, HBD 2, PSA 82, QED 0.23
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(=O)CCCc4ccccc4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: YXWRVXVJHDATEF-UKAHRKLESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 601.24, ALogP 6.22, HBA 4, HBD 1, PSA 69.88, QED 0.32
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: GLCXHEQYPMKZNS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.64, ALogP 6.74, HBA 4, HBD 3, PSA 94.03, QED 0.36
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(=O)CCCCc4ccccc4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KWTVRDZBBAJQGX-PDRDTOBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 615.26, ALogP 6.61, HBA 4, HBD 1, PSA 69.88, QED 0.26
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: PLUJYNDVVVTZMJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 524.67, ALogP 7.13, HBA 4, HBD 3, PSA 94.03, QED 0.34
Compound (SMILES): CC(=O)N1C[C@@H](C(=O)N2CCN(c3c(F)cccc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: UPZMTIDPDWLJQD-ARNLJNQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.05, ALogP 4.05, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: UJDBECXUXWRTMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 538.69, ALogP 7.52, HBA 4, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): CCCCNC(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: INCVFGLVEWAQIE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 552.72, ALogP 7.91, HBA 4, HBD 3, PSA 94.03, QED 0.27
Compound (SMILES): CN1c2ccc(NC(=O)NCc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: SRABCDJXJCWOBN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 586.74, ALogP 8.31, HBA 4, HBD 3, PSA 94.03, QED 0.22
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(=O)C3CC3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: KOUYJFRLQQLJJE-GSLIJJQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 527.08, ALogP 4.44, HBA 4, HBD 1, PSA 69.88, QED 0.6
Compound (SMILES): CCCC(=O)N1C[C@@H](C(=O)N2CCN(c3c(F)cccc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: TTWAQSCAGXHVJB-XFAFFCHDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 529.1, ALogP 4.83, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): CC(C)C(=O)N1C[C@@H](C(=O)N2CCN(c3c(F)cccc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: KYZXHOSZPXDMAT-GSLIJJQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 529.1, ALogP 4.68, HBA 4, HBD 1, PSA 69.88, QED 0.59
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(=O)C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: JFVNJIUMLZYPGC-GSLIJJQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 543.13, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.57
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(=O)C3CCCCC3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: KDBUZGGEXCZECZ-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 569.16, ALogP 5.61, HBA 4, HBD 1, PSA 69.88, QED 0.49
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: TUADGRKEFXOYCW-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 563.12, ALogP 5.34, HBA 4, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: PIAXFSZWLUXWOO-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.13, ALogP 5.08, HBA 4, HBD 1, PSA 52.81, QED 0.61
Compound (SMILES): COCC(C)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: YAELXWATNYAJNR-CIHTZBNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.15, ALogP 4.7, HBA 5, HBD 1, PSA 62.04, QED 0.54
Compound (SMILES): COCC(COC)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: VKZBGBOJTIGWCF-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.18, ALogP 4.33, HBA 6, HBD 1, PSA 71.27, QED 0.47
Compound (SMILES): NCCCNc1ccnc2cc(Cl)ccc12
InChIKey: YXPOTYIIRALLPH-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 235.72, ALogP 2.65, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): NCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: FIVQKRXTOFYZCQ-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 249.74, ALogP 3.04, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCCCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KWNMRUIZRGSHAC-FLBADVGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 537.19, ALogP 6, HBA 4, HBD 1, PSA 52.81, QED 0.49
Compound (SMILES): Clc1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: DNXNPMDUDGUXOB-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 583000 nM (pChEMBL 3.2300000190734863)
Descriptors: MW 247.73, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C3CN(C4CCOCC4)CC3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-UEYYRQBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): CN1c2ccc(NS(C)(=O)=O)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: UHJPUCZKUKNJQQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 531.68, ALogP 6.36, HBA 5, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: MDQMXCOFHQWLMI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 545.71, ALogP 6.75, HBA 5, HBD 2, PSA 99.07, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-UNRZKBSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: VAFFHZBDEGTWSE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 559.73, ALogP 7.14, HBA 5, HBD 2, PSA 99.07, QED 0.33
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(Cc4ccccc4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: UASVFNVUSHUKON-WTGSTYHVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 545.17, ALogP 5.87, HBA 4, HBD 1, PSA 52.81, QED 0.4
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: QCTUSBFBBGMJJM-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 555.16, ALogP 5.6, HBA 5, HBD 1, PSA 79.11, QED 0.52
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: PQEQEYNGJZOYGY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 573.76, ALogP 7.53, HBA 5, HBD 2, PSA 99.07, QED 0.3
Compound (SMILES): CCN1CCC(N2C[C@@H](C(=O)N3CCN(c4ccc(C)cc4[C@@H](N)C(C)C)CC3)[C@H](c3ccc(Cl)cc3)C2)CC1
InChIKey: GIYNCSADTPBMSI-WTGSTYHVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 566.23, ALogP 5.15, HBA 5, HBD 1, PSA 56.05, QED 0.5
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCN(C(C)C)CC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: ATBBBINZHKVONK-PZWMIYICSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 580.26, ALogP 5.54, HBA 5, HBD 1, PSA 56.05, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCN(CC(C)C)CC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KTWJIKZJTCIIJJ-MVIDNBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 594.29, ALogP 5.79, HBA 5, HBD 1, PSA 56.05, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2CC)C(C)(C)CCC3(C)C
InChIKey: CFAJJPIHXJNECF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 573.76, ALogP 7.53, HBA 5, HBD 2, PSA 99.07, QED 0.3
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: KBCSJIBLEYAWLZ-GSLIJJQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.09, ALogP 4.91, HBA 4, HBD 1, PSA 52.81, QED 0.61
Compound (SMILES): CCCN1c2ccc(NS(=O)(=O)CCC)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZGQVDYPFNQVUGH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 587.79, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(CCO)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: GNCBACBBVLPOJV-ARNLJNQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.06, ALogP 3.49, HBA 5, HBD 2, PSA 73.04, QED 0.61
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2CC)C(C)(C)CCC3(C)C
InChIKey: UYVDRZNOCPBVAV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 587.79, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2CCC)C(C)(C)CCC3(C)C
InChIKey: KJHJGOYSQXEGLD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 601.81, ALogP 8.31, HBA 5, HBD 2, PSA 99.07, QED 0.26
Compound (SMILES): CN1c2ccc(NS(=O)(=O)Cc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: UXNXFXPRRZLAAT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 607.78, ALogP 7.93, HBA 5, HBD 2, PSA 99.07, QED 0.23
Compound (SMILES): CN1c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZCSCHMBVBAZCEQ-LVZFUZTISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 619.79, ALogP 8.4, HBA 5, HBD 2, PSA 99.07, QED 0.23
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(CCC(F)(F)F)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: DBGRIWDPDVYMIO-ARNLJNQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 555.06, ALogP 5.45, HBA 4, HBD 1, PSA 52.81, QED 0.46
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: SLZYVQMHIHSJEZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 593.75, ALogP 7.79, HBA 5, HBD 2, PSA 99.07, QED 0.25
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccccc3F)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DMNPRZRCWXJWCA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 611.74, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.24
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: JPJVQVRLRJICIF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 611.74, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.24
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1
InChIKey: KTIWCHBAKFOKPK-WYMPLXKRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.48, ALogP 2.18, HBA 8, HBD 2, PSA 118.2, QED 0.55
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1
InChIKey: VGPYFLOGOCAANA-CVKSISIWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.54, ALogP 2.38, HBA 8, HBD 2, PSA 112.21, QED 0.54
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RZTHFCYFRALHHL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 611.74, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.24
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1
InChIKey: XXPQNLGKRFMPLE-AFUMVMLFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 440.51, ALogP 1.23, HBA 9, HBD 2, PSA 121.44, QED 0.53
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC3CCC3)nc2)CC1
InChIKey: MTUFSTRCCLYABH-BRJLIKDPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 426.48, ALogP 1.72, HBA 9, HBD 2, PSA 131.09, QED 0.53
Compound (SMILES): CCN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: GZBBPRPARPXAJB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 625.77, ALogP 8.31, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: BETGUWIXNZCDCM-WYMPLXKRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.48, ALogP 2.52, HBA 7, HBD 2, PSA 108.97, QED 0.59
Compound (SMILES): CCCN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RAJOVFJSIKUPMV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 639.79, ALogP 8.7, HBA 5, HBD 2, PSA 99.07, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: CGUNKSWFFNINCY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 607.78, ALogP 8.09, HBA 5, HBD 2, PSA 99.07, QED 0.24
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC3CCCC3)nc2)CC1
InChIKey: UEUQYUAIKOMOOP-LGJNPRDNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.51, ALogP 2.11, HBA 9, HBD 2, PSA 131.09, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: TVWGCBILLCSIPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 623.78, ALogP 7.79, HBA 6, HBD 2, PSA 108.3, QED 0.23
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChIKey: NGTMSDLBZFUAFC-AFUMVMLFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.51, ALogP 1.99, HBA 8, HBD 2, PSA 112.21, QED 0.56
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: UJXBRDITCXYNQI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 661.75, ALogP 8.8, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C3CCCCC3)cc2)CC1
InChIKey: JRGJVLSOHIJULX-JFLMPSFJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 437.55, ALogP 3.44, HBA 7, HBD 2, PSA 108.97, QED 0.55
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: KDDVTGZWRJHBHS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 661.75, ALogP 8.8, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: IELVEKVXXPCGET-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 661.75, ALogP 8.8, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: HFMBFDASNGVZOF-LSHDLFTRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 389.85, ALogP 2.05, HBA 7, HBD 2, PSA 108.97, QED 0.61
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: HMEQVXLJQYUEQD-JFLMPSFJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.5, ALogP 3.19, HBA 8, HBD 2, PSA 118.2, QED 0.44
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N(C)C)cc2)CC1
InChIKey: KMAPEJNBAFIOFF-FSJBWODESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.47, ALogP 1.46, HBA 8, HBD 2, PSA 112.21, QED 0.58
Compound (SMILES): CCN1c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: CTSLWDDFJPNHBI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 675.77, ALogP 9.19, HBA 5, HBD 2, PSA 99.07, QED 0.21
Compound (SMILES): CCCN1c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: KCNPAWJKFHWYSF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 689.8, ALogP 9.58, HBA 5, HBD 2, PSA 99.07, QED 0.2
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: HCCNVSBVWKFAOW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 729.74, ALogP 9.82, HBA 5, HBD 2, PSA 99.07, QED 0.2
Compound (SMILES): CC(C)CN1C[C@@H](C(=O)N2CCN(c3c(F)cccc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: AAQQSWWMBVNKIB-WEWMWRJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515.12, ALogP 5.16, HBA 4, HBD 1, PSA 52.81, QED 0.55
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: FIHASMHGRHRIGK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 643.81, ALogP 8.94, HBA 5, HBD 2, PSA 99.07, QED 0.2
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZUZYTZXAGUZPBP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 669.85, ALogP 9.45, HBA 5, HBD 2, PSA 99.07, QED 0.19
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: CTSJMFLSAKXODO-ZDXQCDESSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 473.04, ALogP 4.13, HBA 4, HBD 1, PSA 52.81, QED 0.71