lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(nc(-c3ccc(P(=O)(O)O)o3)n2CC(C)C)c1N
InChIKey: IBNKEBKDHXZAPY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.33, ALogP 2.35, HBA 6, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCC(C)(C)C)c21
InChIKey: FKNDRSSCPBIISY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.45, ALogP 4.46, HBA 5, HBD 3, PSA 114.51, QED 0.39
Compound (SMILES): CCN(CC)CCNc1ccc(O)c2ccccc12
InChIKey: LVUBFHBEMVTCJQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.36, ALogP 3.3, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: GGRHHMUDPLWGFI-QSFXBCCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.44, ALogP 3.61, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21
InChIKey: MYQLBNKTEVZSMJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.22, ALogP 1.22, HBA 5, HBD 3, PSA 114.51, QED 0.48
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(O)ccc21
InChIKey: FJALYWCEZCEUMO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.3, ALogP 2.04, HBA 6, HBD 4, PSA 134.74, QED 0.32
Compound (SMILES): CC(C)CCCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: ZRYMFGMDAPPCLU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.45, ALogP 4.46, HBA 5, HBD 3, PSA 114.51, QED 0.35
Compound (SMILES): Nc1ccc(Nc2ccccc2)cc1
InChIKey: ATGUVEKSASEFFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): CCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21
InChIKey: PEORRULCQLJYHU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.25, ALogP 1.7, HBA 5, HBD 3, PSA 114.51, QED 0.5
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: HVQROFSHEXGBAM-APTRMMRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 363.5, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(Cl)c21
InChIKey: IPYKRMAOPWCRRH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.74, ALogP 3.13, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): SC1Nc2ccccc2S1
InChIKey: PYVUUPVBIDIYPY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 169.27, ALogP 2.42, HBA 3, HBD 2, PSA 12.03, QED 0.58
Compound (SMILES): CCNc1ccc(O)c2ccccc12
InChIKey: SKQYPGROWSDIBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 187.24, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@@H]3C1
InChIKey: MMWJAJXGSUFPKC-WPGHFRTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21
InChIKey: SBPGQSYVMLGXPL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.27, ALogP 2.09, HBA 5, HBD 3, PSA 114.51, QED 0.5
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21
InChIKey: GJBFVWNLEVOMBK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.3, ALogP 2.34, HBA 5, HBD 3, PSA 114.51, QED 0.5
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(Br)c21
InChIKey: YXKXJQUMLFQSLP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.19, ALogP 3.24, HBA 5, HBD 3, PSA 114.51, QED 0.43
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)c(Cl)cc21
InChIKey: YQANXIRXDIEGFS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.74, ALogP 3.13, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CC1
InChIKey: DXNHZHONQZWSAR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.28, ALogP 2.09, HBA 5, HBD 3, PSA 114.51, QED 0.5
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: DMTKKVPOZJHNII-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.31, ALogP 3.75, HBA 5, HBD 3, PSA 114.51, QED 0.33
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Cl)ccc21
InChIKey: NLMLWNQVPDVGOC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.75, ALogP 2.99, HBA 5, HBD 3, PSA 114.51, QED 0.48
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CCC1
InChIKey: ZUIWJNYDGPUYDC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.31, ALogP 2.48, HBA 5, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(-c2ccccc2)cc1
InChIKey: LLQDYJGVVIZDCK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.42, ALogP 4.4, HBA 5, HBD 3, PSA 114.51, QED 0.27
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ccc(Cl)c21
InChIKey: KHRFOVWWZXOPTG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.75, ALogP 2.99, HBA 5, HBD 3, PSA 114.51, QED 0.48
Compound (SMILES): CC(C)Nc1ccc(O)c2ccccc12
InChIKey: TWBKFLLEYLZFHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 201.27, ALogP 3.37, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): C=Cc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: WRWNMZPPHNXTNP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.33, ALogP 3.12, HBA 5, HBD 3, PSA 114.51, QED 0.46
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCO)c21
InChIKey: OXCXRNSTZLBRCN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 411.37, ALogP 2.4, HBA 6, HBD 4, PSA 134.74, QED 0.35
Compound (SMILES): Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in kynurenine production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-JYJNAYRXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccoc1
InChIKey: IWAQNESRKRXIAN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.28, ALogP 2.32, HBA 6, HBD 3, PSA 127.65, QED 0.38
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ccc(Br)c21
InChIKey: SKTIROKULVBVHC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.2, ALogP 3.1, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCN(C)C)c21
InChIKey: YHLNHQYFWQHMDO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.44, ALogP 2.97, HBA 6, HBD 3, PSA 117.75, QED 0.37
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCCCl)c21
InChIKey: SRZGOICFOXLMKD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.84, ALogP 4.04, HBA 5, HBD 3, PSA 114.51, QED 0.21
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CCCC1
InChIKey: OPEAKWUBZWEFEN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.34, ALogP 2.87, HBA 5, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(C3CC3)c21
InChIKey: SMHGGPUELUHOHO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.36, ALogP 3.35, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccccc3)c21
InChIKey: LXNILWSFMKYWNX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.39, ALogP 4.14, HBA 5, HBD 3, PSA 114.51, QED 0.32
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1O
InChIKey: ZFKPOGMAKBXHRD-FCGDIQPGSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human CES2-mediated pNPA substrate turnover
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.4, ALogP 2.01, HBA 7, HBD 2, PSA 103.32, QED 0.74
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at 2-chloro-5-nitro-N-o-tolylbenzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment in presence of 2-chloro-5-nitro-N-o-tolylbenzamide incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ES08
Assay: Inhibition of rat TASK3 expressed in (FRT) epithelial cells by chamber based electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChIKey: IKENVDNFQMCRTR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 498.59, ALogP 6.51, HBA 3, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIKey: AALSSIXXBDPENJ-FYWRMAATSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 4.11, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): CN1C(=O)CC[C@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat frontal cortex membrane by scintillation counting method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of recombinant SHP1
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): O=C(O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: PHZDRQUKVAZUCA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells by whole cell assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 385.37, ALogP 2.82, HBA 5, HBD 1, PSA 73.74, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2cc(O)ccc2c1)C(N)=O
InChIKey: DLOCVLGKPMETOO-PFBJBMPXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 627.71, ALogP 0.57, HBA 7, HBD 9, PSA 241.2, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc2c(c1)OCO2)C(N)=O
InChIKey: JHFQXGKRYPWBNG-ZDOICQRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 631.69, ALogP -0.16, HBA 8, HBD 8, PSA 239.43, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccc2c1OCO2)C(N)=O
InChIKey: XLRDDIVPVKGCSM-SMIHKQSGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 633.71, ALogP -0.24, HBA 8, HBD 8, PSA 239.43, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(F)cc1F)C(N)=O
InChIKey: RJVMIMYECFLWOD-DJZHUYDLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 623.67, ALogP 0.39, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccnc1)C(N)=O
InChIKey: HDXPWDNKBCBFCM-SMIHKQSGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 18050 nM (pChEMBL 4.739999771118164)
Descriptors: MW 590.69, ALogP -0.57, HBA 7, HBD 8, PSA 233.86, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1c[nH]cn1)C(N)=O
InChIKey: UXEANADRNJPXAY-VSKRKVRLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 579.67, ALogP -1.25, HBA 7, HBD 9, PSA 249.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C(F)=C/c1ccccc1)C(N)=O
InChIKey: VORCDWUGXBEFDJ-OJGSOMIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 605.68, ALogP 0.41, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: DNRIVOCYBHKOPB-DWBRCIAUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 628.69, ALogP -0.29, HBA 8, HBD 9, PSA 264.99, QED 0.03
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: YRRSGAOLFCVSOV-ULPUTHISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 644.74, ALogP -0.42, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C/C=C/c1ccccc1)C(N)=O
InChIKey: KVHVZQKGTVCTQW-SGNAOXBASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 601.71, ALogP 0.5, HBA 6, HBD 8, PSA 220.97, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)c1ccccc1)C(N)=O
InChIKey: PLXFBHOHFXMKET-SDHSZQHLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 22750 nM (pChEMBL 4.639999866485596)
Descriptors: MW 617.71, ALogP 0.06, HBA 7, HBD 8, PSA 238.04, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: GCGOAZRZURMILC-SDHSZQHLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 635.7, ALogP 0.2, HBA 7, HBD 8, PSA 238.04, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C=C/c1ccccc1)C(N)=O
InChIKey: RHOWSTRIYYLBAZ-UWMJZSKHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 613.72, ALogP 0.67, HBA 6, HBD 8, PSA 220.97, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(N)=O
InChIKey: ULZMJZCJOFMASA-IEBLYCLDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 657.73, ALogP 0.4, HBA 8, HBD 8, PSA 239.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCc1ccc2c(c1)OCO2)C(N)=O
InChIKey: XCKTVJBOBVHJMA-CYXNTTPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 661.76, ALogP 0.54, HBA 8, HBD 8, PSA 239.43, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2c(c1)OCO2)C(N)=O
InChIKey: HTPHOYZWPBUSID-VSKRKVRLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 605.66, ALogP -0.56, HBA 8, HBD 8, PSA 239.43, QED 0.06
Compound (SMILES): CN(C(=O)c1ccccc1)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: XYYDUHNDMZDPKL-UZVDJONISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.54, ALogP 1.63, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KSBCPHOBEZMZNM-FHWLQOOXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.52, ALogP 0.37, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): CN1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: FQSNZGGDFVIKEV-UFYCRDLUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.53, ALogP 0.54, HBA 7, HBD 2, PSA 105.66, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: ZLUIJMJNGMMQKT-CCLHPLFOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 497.04, ALogP 6.48, HBA 4, HBD 2, PSA 77.81, QED 0.29
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: OCXBYYNZEUUCEO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 447.46, ALogP 2.99, HBA 5, HBD 1, PSA 78.43, QED 0.74
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(F)cc1)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZEMSDMAAJVTNSU-SLXDEKLDSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in HL60 cells by flow cytometry
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 696.76, ALogP 2.94, HBA 13, HBD 5, PSA 206.66, QED 0.06
Compound (SMILES): O=C(CCCCCNC(=O)c1cccc(I)c1)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CJQJDNQJPCHEES-SLXDEKLDSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in HL60 cells by flow cytometry
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 804.67, ALogP 3.41, HBA 13, HBD 5, PSA 206.66, QED 0.05
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HNQFIUIKKNSDAO-XUZLZKRQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to human ENT1 in Capan1 cells by flow cytometry
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 934.99, ALogP 4.81, HBA 18, HBD 7, PSA 282.65, QED 0.03
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccon1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: PKVJUDOXBGBENL-HRAATJIYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 3213 nM (pChEMBL 5.489999771118164)
Descriptors: MW 436.94, ALogP 4.92, HBA 5, HBD 2, PSA 90.95, QED 0.52
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: ANCFKYJMXNMYNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: YYCDRZDDLBLWPS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against MCH1R expressed on CHOK1 cells assessed as intracellular calcium mobilization by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.49, ALogP 4.31, HBA 4, HBD 1, PSA 43.26, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: RTBFVYBTGAGBSP-FYQYPFLCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.54, ALogP 1.41, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YDJAXPJDHWQNLF-YPJRHXLCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.52, ALogP 1.39, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCC(F)(F)C2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JOTYZMGPCUSZKL-FHWLQOOXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.53, ALogP 1.01, HBA 7, HBD 2, PSA 105.66, QED 0.47
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PDNKMRBXZXHUFT-ACRUOGEOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 473.57, ALogP 1.15, HBA 7, HBD 2, PSA 105.66, QED 0.5
Compound (SMILES): CC1=NC2C=C3CCN(CCCSc4nnc(-c5cccc6nc(C)ccc56)n4C)CCC3=CC2O1
InChIKey: UWMNNXYMOFTXGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human DRD2 receptor by GTPgammaS binding assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.67, ALogP 4.97, HBA 8, HBD 0, PSA 68.43, QED 0.35
Compound (SMILES): Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)no1
InChIKey: VXUUAXTWRYYHGE-HTAPYJJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 5158 nM (pChEMBL 5.289999961853027)
Descriptors: MW 450.97, ALogP 5.23, HBA 5, HBD 2, PSA 90.95, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(C)(C)NCCCN(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: OCZZZBSQIGLPHN-YADARESESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 25890 nM (pChEMBL 4.590000152587891)
Descriptors: MW 455.05, ALogP 4.36, HBA 4, HBD 2, PSA 68.16, QED 0.49
Compound (SMILES): CC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: VVWOQMJGNBQWHG-YPJRHXLCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.53, ALogP 1.27, HBA 5, HBD 3, PSA 101.98, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: FQUKTXLABCFONX-KXNJDZORSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.55, ALogP 1.93, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc(C(C)(C)C)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YYSASWRPUAYZKQ-FDDCHVKYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 493.05, ALogP 6.22, HBA 5, HBD 2, PSA 90.95, QED 0.39
Compound (SMILES): C[C@H](NC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: IAGNLKFJNSJHHD-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
Compound (SMILES): C[C@H](NC(C)(C)C(=O)Nc1cc(-c2ccccc2)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: AARCRFRELZYFFF-RXFWQSSRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 2312 nM (pChEMBL 5.639999866485596)
Descriptors: MW 513.04, ALogP 6.59, HBA 5, HBD 2, PSA 90.95, QED 0.26
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: WDBWESHSYASXHU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells by whole cell assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.41, ALogP 2.48, HBA 5, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): CC(C)OC(=O)N(C)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: VLUAXQQDRZDFOF-YPJRHXLCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.53, ALogP 1.63, HBA 6, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: XLCDJKIIBWOGQT-UFYCRDLUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 444.53, ALogP 1.48, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PFMDDCHUGSRIJN-FKBYEOEOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.6, ALogP 1.54, HBA 7, HBD 2, PSA 105.66, QED 0.49
Compound (SMILES): CNCCN1CCC(c2cc(C)c3[nH]c(-c4c(OC)cccc4OC)nc3c2)CC1
InChIKey: PFOQIHIIOLBCEQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.55, ALogP 3.95, HBA 5, HBD 2, PSA 62.41, QED 0.62
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MIUJFEWUCGLALV-VABKMULXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.63, ALogP 1.93, HBA 7, HBD 2, PSA 105.66, QED 0.48
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc(-c2ccccc2)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YONGUZSDCRFOCP-RXFWQSSRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 513.04, ALogP 6.59, HBA 5, HBD 2, PSA 90.95, QED 0.26
Compound (SMILES): Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)n[nH]1
InChIKey: DQNNKYUGWZZTBC-HTAPYJJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 6113 nM (pChEMBL 5.210000038146973)
Descriptors: MW 449.99, ALogP 4.96, HBA 4, HBD 3, PSA 93.6, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YLTJCMLZAIRVFF-FHWLQOOXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.52, ALogP 0.42, HBA 7, HBD 3, PSA 114.45, QED 0.45
Compound (SMILES): NC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: XCYAUDKMHBMJSP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells by whole cell assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.38, ALogP 2.22, HBA 5, HBD 1, PSA 79.53, QED 0.88
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: JRJYBZYDJRBFTK-FHWLQOOXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.49, ALogP 1, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccnn1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: HCXWHOQYHTVJCF-HTAPYJJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 13290 nM (pChEMBL 4.880000114440918)
Descriptors: MW 449.99, ALogP 4.67, HBA 5, HBD 2, PSA 82.74, QED 0.52
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)nc1
InChIKey: ONUBXRCAOBQBRS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against MCH1R expressed on CHOK1 cells assessed as intracellular calcium mobilization by FLIPR
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.48, ALogP 3.7, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QHTFXHUNNOAYME-BSOSBYQFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.45, ALogP 0.61, HBA 6, HBD 3, PSA 111.21, QED 0.5
Compound (SMILES): NCCCCNC(=O)CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: QQKFJAPYPOIWRW-JBZVSFTFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.56, ALogP 0.35, HBA 6, HBD 5, PSA 136.79, QED 0.21
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1nc2ccccc2n1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: TWPADGGONVLYSH-YADARESESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.05, ALogP 5.82, HBA 5, HBD 2, PSA 82.74, QED 0.32
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YYMXPNNILUETLE-UFYCRDLUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.55, ALogP 0.76, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCN(c2nccs2)CC1
InChIKey: GEQZFSCFWGCHOX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells by whole cell assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 341.36, ALogP 3.12, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: GMXIFCSQVFGFBC-ZRTMLZEBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.53, ALogP 1.11, HBA 5, HBD 3, PSA 101.98, QED 0.48
Compound (SMILES): CC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: OKGOBXODUWTHAJ-RNLLHNEJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 416.52, ALogP 0.97, HBA 5, HBD 3, PSA 101.98, QED 0.49
Compound (SMILES): COC(=O)N1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KMMXFFDNBCQBEI-UFYCRDLUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.56, ALogP 0.9, HBA 8, HBD 2, PSA 131.96, QED 0.46
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H](C(=O)NO)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1
InChIKey: VPNMZNYQFRFELQ-BZSNNMDCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.51, ALogP 0.23, HBA 7, HBD 2, PSA 105.66, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YDJAXPJDHWQNLF-AABGKKOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.52, ALogP 1.39, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=CC1)NC(=O)CCCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JYATZOPCEQVXLS-TWHRXLCVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 788.95, ALogP 2.41, HBA 7, HBD 9, PSA 249.54, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
InChIKey: PZZOHVGUHARWRP-CYXNTTPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 603.73, ALogP 0.42, HBA 6, HBD 8, PSA 220.97, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccccc1)C(N)=O
InChIKey: ZCUHKWDCXXFSBL-YIQBPBSRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 52950 nM (pChEMBL 4.28000020980835)
Descriptors: MW 587.69, ALogP 0.11, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccccc1F)C(N)=O
InChIKey: TUKHJSCGQURWQQ-ZLBSISGLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 28050 nM (pChEMBL 4.550000190734863)
Descriptors: MW 605.68, ALogP 0.25, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: POHSNDLUDBIGIE-YIQBPBSRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): COc1ccc(/C=C\C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: JYNLYZMGADFMLF-KYZCJBLDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(Cl)c1)C(N)=O
InChIKey: SZZWCXOBVKSYFY-ZUQJSNLJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 622.13, ALogP 0.76, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(N)=O
InChIKey: AVSRZZMIFZBOQS-ZUQJSNLJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 655.68, ALogP 1.13, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(O)c1)C(N)=O
InChIKey: UXZKJVKZYBANRZ-ZUQJSNLJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 603.68, ALogP -0.18, HBA 7, HBD 9, PSA 241.2, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccc(O)c1)C(N)=O
InChIKey: XGZXJUMOERBFRF-SDHSZQHLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 605.7, ALogP -0.26, HBA 7, HBD 9, PSA 241.2, QED 0.06