lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: VKDMHINLWUJYEZ-XBWXEZBPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 896.02, ALogP 0.01, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: AKNCBPIMUGVGES-IPLXUGDNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.99, ALogP -0.11, HBA 8, HBD 9, PSA 289.09, QED 0.07
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AYKQERUAGGPJLP-WYLITWLFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 918.07, ALogP 0.5, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: PAILFUNFWZLMMN-BWBQVKFQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 910.05, ALogP 0.4, HBA 9, HBD 11, PSA 335.18, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O)N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZICGXQSIIFWORG-XXDIXCCXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1243.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: RENVITLQVBEFDT-MZQFDOALSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in human HEK cells assessed as increase in calcium release by Mag-fluo4 dye based assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 669.32, ALogP -3.8, HBA 17, HBD 10, PSA 358.28, QED 0.1
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: RNMRQCPIALKVBK-HSPZZYPGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 859, ALogP -1.35, HBA 9, HBD 11, PSA 340.97, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QQCJWXXVYXUARZ-ZPRVLUMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 878.05, ALogP 1.04, HBA 8, HBD 9, PSA 289.09, QED 0.06
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: OZAFISSWLZQMIS-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase6
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 357.37, ALogP 0.87, HBA 5, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: DZRXMQMULMXHKQ-GDYSDZBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1090.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDKMYXRWFMGMSJ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 506.5, ALogP -1.13, HBA 11, HBD 6, PSA 223.68, QED 0.24
Compound (SMILES): O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LMAWVKHKZVLUQO-LNLSOMNWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.58, ALogP 5.78, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: OVCXMKITXFVUSL-AIQTWYNVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 887.06, ALogP -1.56, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-GIVPXCGWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): C[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WOORERZMTSEMTL-BQAIUKQQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.61, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIKey: NKBDSMREMMRFSI-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase6
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 366.33, ALogP 1.38, HBA 6, HBD 2, PSA 118.64, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)O
InChIKey: VEGZKBKISJJLJC-FCVZMFCYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 1212.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHFDBKUCTFELLO-WMRIFXDUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1034.14
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: TUOOEJAUOYDGGA-BWBQVKFQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 909.06, ALogP -0.2, HBA 9, HBD 11, PSA 340.97, QED 0.04
Compound (SMILES): N[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-QDSLRZTOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: CXBBLGYLOAZXJT-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase6
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: XNELIBGPKZNEOG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase6
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.67, ALogP 0.71, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JWVUTJWCWBNVDW-CXJNCMCBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 868.01, ALogP -0.65, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: UHCXNXMBPAFWDS-VRHOQGROSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 937.12, ALogP -0.41, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-CHAGIDMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1134.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: RBNPCZIQGBMFDV-FPWNPRTMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8 from human CCK2 receptor expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1076.17
Compound (SMILES): CCCC[C@@H](C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: CHVZZDMXXHMJNM-BPYPMLAUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in HEK293 cells
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1148.28
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIKey: JUZYLCPPVHEVSV-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.89, ALogP 4.28, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: STHTUYXXUBUJIE-NMIKHESWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 830, ALogP 0.04, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: WGLOHHGRWPHJBM-MAVCTHMOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 844.03, ALogP 0.58, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GVZTZLFKKLVBJF-JDABYTJISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 880.06, ALogP 1.19, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): N[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-ZXVJYWQYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XBIRPUDVQBQYMW-XXIQNXCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.61, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-XRHWURSXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-MFVUMRCOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1024.2
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: RZIOHTDLDUFVCW-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase6
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 290.23, ALogP -0.06, HBA 5, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)N=C1C
InChIKey: XFQMYSAHDUHJKA-GZTJUZNOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.43, ALogP 2.73, HBA 7, HBD 3, PSA 130.23, QED 0.48
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HUAMIBCEKZFYST-BCLKUREPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 845.96, ALogP -1.14, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-KSEFKAEUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1134.25
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O
InChIKey: NGYGGBLAVBSGBJ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase6
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: BXNMTOQRYBFHNZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Reporter Assay: For TLR8 and TLR7 activity testing, HEK-Blue human TLR8 or TLR7 cells, respectively, (Invivogen, San Diego, Calif., USA) transfected with a SEAP reporter (secreted embryonic alkaline phosphatase) construct were used, in which the reporter expression is regulated by the NF-κB promoter upon stimulation for 24 hr. The reporter activity was determined using Quanti Blue kit (Invivogen, San Diego, Calif., USA) at a wavelength of 640 nm.
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 314.39, ALogP 2.47, HBA 6, HBD 2, PSA 86.19, QED 0.76
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)c(Cl)cc2CC1
InChIKey: NVVFACNDFFNYNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HGUDCSBIBQSBGQ-BQAIUKQQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.61, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): CC(C)(CCCN1CCCC(c2cnco2)C1)S(=O)(=O)c1ccccc1
InChIKey: VZHJJBFDOPZNIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 376.52, ALogP 3.89, HBA 5, HBD 0, PSA 63.41, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
InChIKey: VVKBKPBAKDXLOT-UEJOTSENSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1212.37
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIKey: QUCQEUCGKKTEBI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): O=C1NC(=O)c2ccccc2C1=O
InChIKey: YIOFGHHAURBGSJ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase6
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 175.14, ALogP 0.14, HBA 3, HBD 1, PSA 63.24, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C
InChIKey: LLJFMFZYVVLQKT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.64, ALogP 3.52, HBA 6, HBD 2, PSA 121.88, QED 0.53
Compound (SMILES): CC1=C[C@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: ZEZOBFSLMMTYFF-HQSFFLIMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli using 5-GTTTTCTTTTCCCCCCTGAC-3 Fluorescein/5CAAAAGAAAAGGGGGGACUG-3-Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 626.61, ALogP 5.75, HBA 11, HBD 8, PSA 205.21, QED 0.1
Compound (SMILES): CN1CCc2ccccc2Cc2c(O)cccc2CC1
InChIKey: YAOWMUKUYWGVDH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1c(Cl)cccc1Cl
InChIKey: SBPHTZDKEFBAPI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of 0.1 uM UTP from NS5B in Hepatitis C virus
Measurement: IC50 = 257.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 456.26, ALogP 4.37, HBA 8, HBD 4, PSA 141.87, QED 0.44
Compound (SMILES): COc1cccc2c1Cc1ccccc1CCN(C)CC2
InChIKey: REBWRBLHMGDWNT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2cc(O)ccc2Cc2ccc(O)cc2CC1
InChIKey: SBKJMNCSBLEGCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1cc(OC)ccc1C2
InChIKey: WZWHLVAXFSORKE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: XKLMZUWKNUAPSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC
InChIKey: UHWVSEOVJBQKBE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): CC(C)(CCCN1CCCC(c2ccccc2)C1)S(=O)(=O)c1ccccc1
InChIKey: OSLJYKCMMISVMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.57, ALogP 4.9, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CC(C)(CCCN1CCCC(C(F)(F)F)C1)S(=O)(=O)c1ccccc1
InChIKey: DPCAHAOUMBAXKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from the cloned human 5-HT2A receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 377.47, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1
InChIKey: VLPUPQGQROBWIQ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.54, ALogP 3.29, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1ccccc1C2
InChIKey: ATCJEKKXEJVYOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)c(Cl)c2CC1
InChIKey: KRGBBAYNHOEQOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC(C)(CCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c1ccccc1
InChIKey: ZKMMUOFYONDNCU-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 363.57, ALogP 4.53, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
InChIKey: PUDDOANNCQNPJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.52, ALogP 4.13, HBA 4, HBD 0, PSA 16.34, QED 0.47
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCC1
InChIKey: IHBAVXVTGLANPI-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1
InChIKey: YZIQMIAREGGHFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by high throughput screening
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.42, ALogP 3.86, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOC1
InChIKey: DGTWHZKHMUDXOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.41, ALogP 4, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): CN1CCc2ccccc2Cc2cc(N)c(O)cc2CC1
InChIKey: MUNUWDYLOYQPCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 282.39, ALogP 2.6, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: PWYCTCPWHXJEDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCN(C)CC2
InChIKey: PXWQDDTVMQMYJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1c(Cl)cc2c(c1Cl)Cc1ccccc1CCN(C)CC2
InChIKey: MYFHADFSNRZMLH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 350.29, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CCc2ccccc2Cc2c(ccc(O)c2Cl)CC1
InChIKey: UBVTUPXDRIQNKR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OGNYUTNQZVRGMN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.6, ALogP 4.74, HBA 8, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): CC1(C)CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)S1(=O)=O
InChIKey: UHMCIGUGJPINOI-ROJLCIKYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 669.33, ALogP 5.09, HBA 5, HBD 2, PSA 98.82, QED 0.41
Compound (SMILES): CC(C)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: WRXWCWIFEFKMJL-ROJLCIKYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 657.32, ALogP 4.94, HBA 5, HBD 2, PSA 98.82, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCCS2(=O)=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: DTYOAGHBUMBHBH-FIRIVFDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 641.28, ALogP 4.31, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CN1CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O
InChIKey: OBNLGUMWGVRYJW-FIRIVFDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 620.24, ALogP 4.64, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCOC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: NTMXDNFEFWCVSA-LOYHVIPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity against human MC5R by cAMP accumulation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 607.2, ALogP 4.72, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCNC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BBYTXRAQNPWSMC-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 606.21, ALogP 4.3, HBA 4, HBD 3, PSA 93.78, QED 0.42
Compound (SMILES): CCOC(=O)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)C(C)C
InChIKey: HXKRGRRDOBSQCO-CZNDPXEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 651.29, ALogP 6.14, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): C[C@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RWIFEVTBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: LDHOENQCWMSQTE-FIRIVFDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 633.23, ALogP 5.26, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YHYBBOPOIUAVHY-FIRIVFDPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity against human MC5R by cAMP accumulation
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 635.25, ALogP 5.5, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): C[C@@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RYHYHUEASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against human MC3R by cAMP accumulation
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: TYFFXNLNRYRUAU-LFSOJSGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 894.09, ALogP 1.73, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CCC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: KPAXZSMXFNRRAR-ROJLCIKYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity against human MC5R by cAMP accumulation
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 647.26, ALogP 5.65, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ZIKRFHYQHLHVCP-HSPZZYPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 859.99, ALogP -0.75, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: VKDMHINLWUJYEZ-XBWXEZBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 896.02, ALogP 0.01, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: AKNCBPIMUGVGES-IPLXUGDNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 827.99, ALogP -0.11, HBA 8, HBD 9, PSA 289.09, QED 0.07
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AYKQERUAGGPJLP-WYLITWLFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 918.07, ALogP 0.5, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: PAILFUNFWZLMMN-BWBQVKFQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 910.05, ALogP 0.4, HBA 9, HBD 11, PSA 335.18, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O)N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZICGXQSIIFWORG-XXDIXCCXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8 from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1243.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: RENVITLQVBEFDT-MZQFDOALSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 669.32, ALogP -3.8, HBA 17, HBD 10, PSA 358.28, QED 0.1
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: RNMRQCPIALKVBK-HSPZZYPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 859, ALogP -1.35, HBA 9, HBD 11, PSA 340.97, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QQCJWXXVYXUARZ-ZPRVLUMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 878.05, ALogP 1.04, HBA 8, HBD 9, PSA 289.09, QED 0.06
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: OZAFISSWLZQMIS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase7
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 357.37, ALogP 0.87, HBA 5, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: DZRXMQMULMXHKQ-GDYSDZBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in CHO cells
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1090.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDKMYXRWFMGMSJ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of (10 uM) forskolin-mediated cAMP production in CHO cells expressing human Adenosine A3 receptor
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 506.5, ALogP -1.13, HBA 11, HBD 6, PSA 223.68, QED 0.24
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: OVCXMKITXFVUSL-AIQTWYNVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 887.06, ALogP -1.56, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-GIVPXCGWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIKey: NKBDSMREMMRFSI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase7
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 366.33, ALogP 1.38, HBA 6, HBD 2, PSA 118.64, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)O
InChIKey: VEGZKBKISJJLJC-FCVZMFCYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8 from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1212.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHFDBKUCTFELLO-WMRIFXDUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8 from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1034.14
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: TUOOEJAUOYDGGA-BWBQVKFQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 909.06, ALogP -0.2, HBA 9, HBD 11, PSA 340.97, QED 0.04
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: CXBBLGYLOAZXJT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase7
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: XNELIBGPKZNEOG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase7
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 280.67, ALogP 0.71, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JWVUTJWCWBNVDW-CXJNCMCBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 868.01, ALogP -0.65, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: UHCXNXMBPAFWDS-VRHOQGROSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity against hMC4R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 937.12, ALogP -0.41, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54